Accessing the Reactivation Efficacy of Hydroxylamine Anion with VX-Inhibited Ache

Accessing the Reactivation Efficacy of Hydroxylamine Anion with VX-Inhibited AChE: A Computational Study

Md Abdul Shafeeuulla Khan, Bishwajit Ganguly*

Analytical Science Discipline, Central Salt & Marine Chemicals Research Institute (Council of Scientific and Industrial Research), Bhavnagar, Gujarat, India-364 002

*Corresponding Authors. Fax: (+91)-278-2567562, E-mail:

Table of content

S. No. / Entry name / Page No.
1. / C1a and TS1a / S2
2. / IN1a / S3
3. / TS2a / S4
4. / IN2a and TS3a / S5
5. / C2a / S6
6. / C1b and TS1b / S7
7. / IN1b / S8
8. / TS2b / S9
9. / IN2b and TS3b / S10
10. / C2b / S11

Cartesian coordinates of all B3LYP/6-311G(d,p) optimized stationary points involved in the reactivation of sarin-serin adductwith formoximate and hydroxylamine anionsin gas phase, including electronic energy (E), zero point energy (ZPE), free energy (G) and imaginary frequency of transition states geometries.

C1a

ZPVE = 0.253099 Ha

E = -1216.9950452 Ha

∆EZPVE = -1216.741946 Ha

∆G = -1216.796255 Ha

Charge = -1; Multiplicity = 1

P -0.59611900 -1.17746400 0.12133000

O -0.29899500 -1.73292300 1.46795400

O -0.66703600 0.44130400 0.04345900

C -1.69995800 1.18867200 0.77219600

H -1.86187800 0.70316000 1.73668700

H -2.62936400 1.15152500 0.19585200

C -2.00122700 -1.80816300 -0.77255100

H -2.94181900 -1.38633600 -0.31934400

H -1.93638800 -1.49088900 -1.81487300

H -2.00563300 -2.89799900 -0.71188700

O 0.66446400 -1.37122100 -0.92898800

C 1.99909900 -1.54601100 -0.46295700

H 2.55541500 -1.91057300 -1.33063200

H 2.04078000 -2.28867100 0.33650400

C 2.64131900 -0.23606400 0.06084500

H 2.34151900 -0.07843400 1.10153400

C 4.14900500 -0.44780100 0.02200600

H 4.62257300 -0.21889800 -0.95473500

O 4.76898100 -0.93425700 0.93243200

N 2.23128600 0.87858900 -0.78211100

H 1.25173300 0.87565500 -1.04640900

C 2.88144000 2.06612800 -0.75389200

H 2.33111800 2.85826000 -1.29456800

O 3.96465800 2.26289900 -0.23045600

N -4.60857000 0.52972400 -0.35458600

O -4.43783600 -0.58644700 0.31883400

C -5.82061100 0.95490800 -0.53304900

H -6.67924700 0.39573200 -0.14662000

H -5.96151300 1.88321400 -1.08008900

C -1.19371900 2.60579500 0.94625900

H -0.26863000 2.63628300 1.52905800

H -1.00954400 3.07194200 -0.02636800

H -1.95235000 3.20015700 1.46380900

TS1a

ZPVE = 0.253348 Ha

E = -1216.9861735 Ha

∆EZPVE = -1216.732825 Ha

∆G = -1216.785234 Ha

1 Imaginary frequency = -83.26 cm-1

Charge = -1; Multiplicity = 1

P 1.03918300 -0.43140100 -0.27490800

O 1.09264000 -1.01420900 -1.63900100

O 1.54309100 1.06693700 -0.00649000

C 2.65361600 1.66351000 -0.72903400

H 2.80948400 1.11304500 -1.65696700

H 3.54173400 1.54314000 -0.10883900

C 1.29288800 -1.49970100 1.16720100

H 1.47873600 -0.86951700 2.03797100

H 0.39691200 -2.10481100 1.33415900

H 2.17612000 -2.10450900 0.97661000

O -0.58688200 -0.00116900 0.03260800

C -1.61411700 -0.83903800 -0.45179600

H -1.66588600 -1.77228600 0.13238700

H -1.45794000 -1.09948100 -1.50109900

C -2.94132900 -0.06835500 -0.30045400

H -3.00943600 0.69252300 -1.08484300

C -4.09630600 -1.04236600 -0.48104000

H -4.41766800 -1.55523500 0.45038000

O -4.57650200 -1.30817800 -1.55210100

N -2.95409200 0.53843800 1.02303700

H -2.03389500 0.75019100 1.39124400

C -4.04878500 1.14158300 1.53747300

H -3.82952200 1.67648200 2.48177900

O -5.16675600 1.09721500 1.05418900

N 4.44720000 -0.29355400 0.70817400

O 3.61938600 -0.94428700 -0.08266600

C 5.47472400 -0.93427600 1.16583200

H 5.65648500 -1.98331100 0.90930900

H 6.16508000 -0.39428700 1.80788000

C 2.29737400 3.11707400 -0.98579800

H 2.11226800 3.64416200 -0.04514900

H 3.12742000 3.61582800 -1.49787800

H 1.40240100 3.20383700 -1.60841900

IN1a

ZPVE = 0.253979 Ha

E =-1216.9937356Ha

∆EZPVE = -1216.739757Ha

∆G = -1216.791824Ha

Charge = -1; Multiplicity = 1

P 1.21078700 -0.59006100 -0.14116400

O 1.06776500 -1.45751200 -1.35370600

O 1.58427200 1.01359400 -0.17884400

C 2.38569500 1.55112800 -1.23033600

C 1.15083600 -1.19219000 1.59273300

O -0.52079200 -0.01531200 -0.02517300

C -1.54100100 -0.92999800 -0.27316900

C -2.87444000 -0.13433700 -0.36230100

C -4.03816100 -1.08471000 -0.17112000

O -4.57906300 -1.67708300 -1.07081200

N -2.82957900 0.88068100 0.67928100

H 3.14228900 0.82535100 -1.53500100

H 1.76085100 -0.51915200 2.19538700

H 0.13237000 -1.22636300 1.97506900

H 1.61177700 -2.17934300 1.62265700

H -1.63045400 -1.67819900 0.54003800

H -1.38862800 -1.47811400 -1.20777200

H -2.95815900 0.32235900 -1.35398200

H -4.31533100 -1.26031700 0.89166100

N 3.84987700 -0.37741000 0.88236100

O 3.12056800 -0.99435700 -0.07335600

C 5.09225900 -0.68692300 0.88038200

H 5.72432700 -0.22270900 1.63099800

H 5.51396800 -1.39044600 0.15925800

C 3.03377000 2.82680100 -0.71718900

H 3.63862900 3.29298000 -1.50285500

H 2.27209400 3.54280000 -0.39534900

H 3.67570100 2.59664700 0.13555000

H -1.87638600 1.13565900 0.92750900

C -3.87409800 1.66851100 1.00031500

H -3.58837200 2.47002200 1.71095100

O -5.01908600 1.53372100 0.59818000

H 1.74296400 1.76273500 -2.09436200

TS2a

ZPVE = 0.253534Ha

E = -1216.9929607Ha

∆EZPVE = -1216.739427Ha

∆G = -1216.790389Ha

1 Imaginary frequency = -52.13 cm-1

Charge = -1; Multiplicity = 1

P 1.33508300 -0.59440000 -0.13505400

O 1.17995000 -1.34734200 -1.42176900

O 1.68638200 1.01473200 -0.00046700

C 1.87236400 1.75821100 -1.19979200

C 1.23216300 -1.30716900 1.54917200

O -0.44194000 -0.03573000 -0.01311600

C -1.44326000 -0.92467000 -0.38750100

C -2.79637800 -0.15307300 -0.36295900

C -3.93874400 -1.14437300 -0.31015900

O -4.47011500 -1.61403200 -1.28517800

N -2.76543200 0.70144600 0.81361100

H 2.63144000 1.27573600 -1.82596100

H 1.79877600 -0.65369000 2.21285900

H 0.20227900 -1.39530900 1.88741400

H 1.72501200 -2.27938700 1.53681100

H -1.51731100 -1.78168600 0.31312200

H -1.28590300 -1.33769800 -1.38862300

H -2.89296100 0.43913600 -1.27914100

H -4.21005800 -1.47489600 0.71681800

N 3.92203600 -0.42859100 0.89789500

O 3.19990300 -0.95947500 -0.11844000

C 5.18066800 -0.63218700 0.80300500

H 5.80995100 -0.24046000 1.59613100

H 5.62114200 -1.17549000 -0.03555300

C 2.31132000 3.16003400 -0.81041000

H 2.46649600 3.77616800 -1.70257100

H 1.55254800 3.63796500 -0.18494700

H 3.24485800 3.11857600 -0.24407200

H -1.81263700 0.92377400 1.09556800

C -3.81720900 1.42405400 1.24440600

H -3.53861400 2.11572400 2.06509500

O -4.96120500 1.33999800 0.82563100

H 0.93315700 1.78738900 -1.76553500

IN2a

ZPVE = 0.253947Ha

E = -1216.9935315Ha

∆EZPVE = -1216.739585Ha

∆G = -1216.791530Ha

Charge = -1; Multiplicity = 1

P -1.41953300 -0.39952100 0.25565100

O -1.29525800 -0.50128200 1.74586900

O -1.76135700 0.99405200 -0.55428900

C -1.33582600 2.26605000 -0.06499800

H -0.33240700 2.18032600 0.35593600

H -1.28322600 2.91563900 -0.94554700

C -1.21062900 -1.79262100 -0.92295500

H -1.72120000 -1.51900600 -1.84664000

H -0.16218900 -2.00456000 -1.11599800

H -1.71681100 -2.66443300 -0.50771600

O 0.40937100 0.05434100 -0.05097400

C 1.36889600 -0.54058100 0.75634500

H 1.40630700 -1.63993900 0.61182800

H 1.19433600 -0.36648100 1.82294700

C 2.75975100 0.04853500 0.36790200

H 2.88396200 1.03124400 0.83560000

C 3.85210800 -0.86490600 0.87892200

H 4.10790300 -1.70060000 0.19070000

O 4.35900100 -0.76672600 1.96852800

N 2.77313300 0.15134000 -1.08262600

H 1.83203500 0.22062700 -1.46509900

C 3.85764500 0.49442900 -1.80390000

H 3.61245300 0.65232900 -2.87382600

O 4.99542300 0.60534100 -1.37485500

N -3.90850200 -0.75946700 -0.88328100

O -3.24399100 -0.76855500 0.30100100

C -5.17177300 -0.90569600 -0.76400000

H -5.65742300 -1.01015100 0.20804100

H -5.75858100 -0.92059400 -1.67702100

C -2.31770600 2.83158500 0.95595400

H -2.35543300 2.18937100 1.83784600

H -2.00654100 3.83746700 1.26324800

H -3.32290000 2.89031700 0.53043000

TS3a

ZPVE = 0.252743Ha

E = -1216.9903276Ha

∆EZPVE = -1216.737585 Ha

∆G = -1216.789717 Ha

1 Imaginary frequency = -82.47 cm-1

Charge = -1; Multiplicity = 1

P -1.77498300 -0.47433600 0.08800300

O -1.35583100 -0.93774300 1.43453600

O -1.81884300 1.09554700 -0.30135100

C -0.97826900 2.09356000 0.31213600

H 0.02791400 1.67975700 0.37950000

H -0.97854300 2.92697900 -0.39612800

C -1.63603700 -1.44909800 -1.43930300

H -2.49383700 -1.23592800 -2.07692100

H -0.69004200 -1.20636500 -1.91042500

H -1.65173100 -2.50124700 -1.14636700

O 0.56057900 -0.21076400 -0.43527200

C 1.44814000 -0.96105700 0.27644500

H 1.62464600 -1.96743000 -0.17283900

H 1.14868400 -1.13540000 1.32056900

C 2.87022700 -0.23229100 0.32578000

H 2.88496000 0.47866600 1.15897200

C 3.95488200 -1.24767200 0.53457500

H 4.31515500 -1.72475200 -0.40584000

O 4.36505600 -1.60520700 1.61430700

N 2.97592800 0.44121100 -0.95294900

H 2.04008800 0.53538200 -1.36686500

C 4.03978100 1.14235000 -1.37834000

H 3.82598000 1.67385100 -2.33022000

O 5.13489600 1.20578100 -0.83766600

N -4.29249400 -0.27291200 -0.79900000

O -3.51005000 -0.63839600 0.27565700

C -5.53147600 -0.26009200 -0.51145500

H -5.90446900 -0.49666700 0.48521700

H -6.21724200 0.00206000 -1.31011000

C -1.52297700 2.53170100 1.66409900

H -1.50974800 1.69564700 2.36571800

H -0.90235600 3.33886200 2.06975900

H -2.55084000 2.89537600 1.57426800

C2a

ZPVE = 0.252251Ha

E = -1216.9991395Ha

∆EZPVE = -1216.746889Ha

∆G = -1216.801991Ha

Charge = -1; Multiplicity = 1

P -2.68710500 -0.43941500 -0.47588200

O -2.86417800 -1.82208100 -0.97235300

O -2.37224300 -0.25267300 1.08786800

C -1.16625200 -0.80473600 1.71425100

H -0.30014700 -0.67994800 1.04973000

H -1.02281100 -0.17758800 2.59669100

C -1.56420000 0.62004900 -1.38723000

H -1.72993800 1.65856200 -1.09776100

H -0.52285000 0.32388600 -1.14563400

H -1.75552700 0.49256800 -2.45445500

O 1.12589600 -0.18203600 -0.28898300

C 2.20568700 -0.80848300 -0.79227600

H 2.35991400 -0.63462900 -1.88513200

H 2.23374400 -1.90855300 -0.65555900

C 3.56238800 -0.28322400 -0.06432800

H 3.74164400 -0.88712700 0.83169300

C 4.71876200 -0.42841200 -0.99668400

H 4.85634600 0.43658900 -1.68588100

O 5.41039300 -1.41889000 -1.09076500

N 3.25528500 1.08942300 0.26123200

H 2.22830100 1.20712200 0.22444400

C 4.08211000 1.95807700 0.86412200

H 3.55821200 2.90228200 1.12748500

O 5.27199300 1.79747400 1.10066500

N -4.20853500 1.65707800 -0.14901400

O -4.19141900 0.30451000 -0.51814600

C -5.39817900 2.08676600 -0.05923700

H -6.26824900 1.45585000 -0.23503100

H -5.51465700 3.13124300 0.20806000

C -1.38115200 -2.25684500 2.10637000

H -1.54963800 -2.87256900 1.22122500

H -0.49069100 -2.62775200 2.62449600

H -2.24286200 -2.36378500 2.77212100

C1b

ZPVE = 0.248468 Ha

E = -1178.8660769 Ha

∆EZPVE = -1178.617609Ha

∆G = -1178.668276 Ha

Charge = -1; Multiplicity = 1

P 0.92879900 -0.86387300 0.23951200

O 0.91749000 -1.66627600 -1.01660900

O 0.85182300 0.75436300 -0.02208900

C 1.93057400 1.41588300 -0.77307500

C 2.22181100 -1.11334700 1.42673700

O -0.47332300 -1.01567500 1.08710700

C -1.70611000 -1.32565500 0.42783100

C -2.14383800 -0.20198500 -0.52711300

C -3.53546300 -0.42453100 -1.09694900

O -4.08185100 -1.49863800 -1.12836200

N -2.00273300 1.12770200 0.05515500

H 2.91057000 1.09829900 -0.34809000

H 3.16440000 -0.54404200 1.08561100

H 1.89939300 -0.69537500 2.38347700

H 2.40279800 -2.18445400 1.53686900

H -2.44509100 -1.44959900 1.21981900

H -1.61866100 -2.25654900 -0.13455600

H -1.47274900 -0.22465800 -1.39607300

H -3.98705800 0.47342600 -1.56522200

O 4.40242700 0.28554500 0.43707100

C 1.73227100 2.90982500 -0.62097100

H 2.50694400 3.43823200 -1.18458900

H 0.75400400 3.23725800 -0.99232200

H 1.82398500 3.20182100 0.42868000

H -1.03683400 1.43684100 0.14188100

N 4.78553400 -0.59070000 -0.63505300

H 4.46450700 -1.53834700 -0.37937900

H 4.17124800 -0.37893500 -1.43822500

C -2.93828700 1.64632500 0.88290000

H -2.58771600 2.56467100 1.39009500

O -4.06195500 1.19955600 1.04559400

H 1.83603100 1.11039800 -1.81924000

TS1b

ZPVE = 0.247349 Ha

E = -1178.8542736 Ha

∆EZPVE = -1178.606924Ha

∆G = -1178.660026Ha

1 Imaginary frequency = -110.69 cm-1

Charge = -1; Multiplicity = 1

P 1.20506200 -0.32604100 0.02433400

O 1.43033100 -1.45265900 -0.91990900

O 1.73250400 1.14135800 -0.33990100

C 3.06958400 1.40889000 -0.88425800

C 1.47593600 -0.64377400 1.77129600

O -0.42101400 0.13019600 -0.04580700

C -1.39902500 -0.88574000 -0.16550800

C -2.75301200 -0.18473700 -0.38427000

C -3.86684700 -1.20738100 -0.20647200

O -4.27268900 -1.90370900 -1.10000900

N -2.85813500 0.89518200 0.58644500

H 3.77348800 0.74115600 -0.34549000

H 2.59309700 -0.79062800 1.79220400

H 1.14819400 0.20932800 2.36950900

H 0.93581900 -1.54656100 2.06958000

H -1.44193100 -1.49046200 0.75331300

H -1.18570500 -1.54823300 -1.00710900

H -2.80142400 0.19776700 -1.40910500

H -4.23022200 -1.31843600 0.83709500

O 4.06935900 -0.64288700 0.82215900

C 3.34648600 2.88168500 -0.66421900

H 4.31727600 3.13721500 -1.10197400

H 2.58176800 3.51876200 -1.12234800

H 3.38876600 3.10608100 0.40512400

H -1.96886400 1.28113100 0.88086800

N 4.59379800 -1.77062600 0.07733400

H 4.77161100 -2.50065300 0.77856800

H 3.79075800 -2.14696100 -0.44174600

C -3.99713400 1.60118700 0.76705700

H -3.84934000 2.47612000 1.42903800

O -5.08135600 1.31585200 0.28979000

H 3.03812300 1.16711000 -1.95132800

IN1b

ZPVE = 0.251919Ha

E =-1178.894578Ha

∆EZPVE = -1178.642659Ha

∆G = -1178.691126Ha

Charge = -1; Multiplicity = 1

P -1.36313000 -0.75402300 -0.19028400

O -0.86739100 -1.59394200 0.97468100

O -1.00478100 0.88926100 -0.26251900

C -1.72554600 1.92115100 0.42680500

C -2.25351200 -1.30465900 -1.71235400

O 0.14764000 -0.94542100 -1.20976600

C 1.33390100 -1.44293600 -0.68161500

C 2.14215500 -0.37698800 0.14586900

C 3.59756800 -0.77255900 0.11017700

O 4.11826600 -1.51951100 0.90379100

H 0.97631900 1.02571100 -0.84598800

H -2.15528300 1.54457300 1.35554000

H -3.29378100 -0.98837200 -1.68646000

H -1.73342500 -0.92612700 -2.58979400

H -2.20573000 -2.39624500 -1.72780500

H 1.95629500 -1.76131900 -1.53194100

H 1.17343000 -2.29572700 -0.01573500

H 1.78760000 -0.39625900 1.18037100

O -3.00782500 -0.44787600 0.48463500

C -2.80825100 2.53574500 -0.45071400

H 4.15024100 -0.39947400 -0.78011900

H -3.26227200 3.39783500 0.05255600

H -2.39017200 2.87432700 -1.40416400

N -3.08828300 -0.43281000 1.93748900

H -3.58417700 1.79387100 -0.64178600

H -3.91573600 -1.00647500 2.10704500

N 1.91691000 0.92350500 -0.46526800

H -2.29623800 -1.03654900 2.19677300

C 2.64625700 2.01568800 -0.17404700

H 2.20582200 2.93466400 -0.61149800

O 3.68981800 2.04040900 0.46362300

H -0.96758100 2.67504800 0.67142200

TS2b

ZPVE = 0.250781Ha

E = -1178.88609Ha

∆EZPVE = -1178.635309 Ha

∆G = -1178.683279Ha

1 Imaginary frequency = -60.13 cm-1

Charge = -1; Multiplicity = 1

P 1.66508200 -0.63287500 0.25704900

O 1.40651500 -1.12165500 -1.15407700

O 1.30339300 0.93894200 0.62808200

C 0.86996400 1.85012500 -0.38702100

C 2.09793800 -1.46591100 1.83932800

O -0.14709300 -1.12519100 0.85021100

C -1.12690500 -1.54618000 -0.02529100

C -2.15733700 -0.37958100 -0.33256500

C -3.49046100 -0.97942700 -0.69115600

O -3.82996500 -1.27313000 -1.81235300

H -1.38659400 0.27934000 1.45442900

H 0.64173100 1.30249000 -1.30636500

H 3.11739900 -1.21703100 2.12508300

H 1.37615600 -1.17525200 2.59821900

H 2.00346000 -2.54041500 1.67364900

H -1.69615700 -2.37802100 0.42785300

H -0.71807900 -1.87899400 -0.98368000

H -1.79636900 0.21042100 -1.18096000

O 3.40100500 -0.36233100 0.07977100

C 1.93449700 2.90786600 -0.64774600

H -4.13047500 -1.22007300 0.18801800

H 1.56939700 3.63847800 -1.38011200

H 2.17664200 3.43890600 0.27779900

N 3.78995700 0.14301200 -1.22558400

H 2.83997900 2.42976500 -1.02825700

H 4.72750400 -0.24561300 -1.32491800

N -2.22022600 0.41537400 0.87915200

H 3.19604500 -0.40511800 -1.85897100

C -3.08805500 1.42029000 1.09420700

H -2.86489600 1.96332000 2.03556300

O -4.03383700 1.72195600 0.38127100

H -0.05809400 2.31041000 -0.02982500

IN2b

ZPVE = 0.250365Ha

E = -1178.8882252Ha

∆EZPVE = -1178.637860Ha

∆G = -1178.688890Ha

Charge = -1; Multiplicity = 1

P 1.78664800 -0.56791700 0.28395700

O 1.64720800 -1.26977600 -1.04726000

O 2.00556600 1.06435300 0.32456400

C 1.35556200 1.93594700 -0.59958700

C 1.44992500 -1.25421300 1.95870900

O -0.16604000 -0.12719000 0.35991300

C -1.06467600 -0.95382700 -0.28261900

C -2.42693500 -0.19131800 -0.43140000

C -3.54002900 -1.18270900 -0.66892900

O -3.89007000 -1.56357300 -1.75909400

H -1.71956000 0.70179400 1.27875300

H 1.04179800 1.37783500 -1.48515800

H 2.36658500 -1.62849700 2.41122600

H 1.00588300 -0.46798400 2.56720400

H 0.72043000 -2.05874800 1.85503500

H -1.26297200 -1.88675600 0.28988100

H -0.72819800 -1.25859500 -1.27966400

H -2.37233700 0.48554000 -1.29060500

O 3.47084700 -0.86010800 0.59135300

C 2.34562400 3.03003000 -0.97374300

H -3.97791500 -1.60782000 0.26202000

H 1.89240000 3.73475800 -1.68054100

H 2.65988400 3.58493300 -0.08492400

N 4.29870300 -0.61964200 -0.58194700

H 3.23568800 2.58824100 -1.42741700

H 5.09429400 -1.22734000 -0.38648100

N -2.61062700 0.54586900 0.80777600

H 3.77141900 -1.10149500 -1.31977000

C -3.71707500 1.24414900 1.12178300

H -3.58242700 1.83890900 2.04887900

O -4.77132200 1.23647500 0.50450600

H 0.45491500 2.35060000 -0.13574100

TS3b

ZPVE = 0.248933Ha

E = -1178.886182Ha

∆EZPVE = -1178.637249 Ha

∆G = -1178.688357Ha

1 Imaginary frequency = -72.12cm-1

Charge = -1; Multiplicity = 1

P 2.20033100 -0.36100400 0.28380900

O 1.93844100 -1.33435400 -0.81944600

O 2.20249400 1.21545300 -0.08139700

C 1.50721100 1.74564000 -1.22675600

C 1.69598000 -0.57365500 2.01657700

O -0.26097700 0.05909100 0.28219200

C -1.05309200 -0.95149100 -0.15455900

C -2.54671700 -0.41902100 -0.38921300

C -3.51148700 -1.56216400 -0.30535100

O -3.85000800 -2.24780600 -1.24298700

H 0.86744600 0.97178800 -1.64659600

H 2.57007800 -0.46793100 2.66106700

H 0.91658100 0.14649900 2.23935100

H 1.27893100 -1.57660300 2.11665900

H -1.13666200 -1.79798700 0.57198900

H -0.73848200 -1.40503900 -1.10932300

H -2.61493200 0.03459100 -1.38380000

H -3.84706500 -1.79767300 0.73085600

O 3.83476000 -0.53672600 0.65283800

C 0.67829100 2.94157000 -0.79780400

H 1.29763900 3.68521300 -0.28747300

H 0.21880100 3.41478700 -1.67303900

H -0.10927400 2.59703700 -0.12791300

N 4.66575300 -0.70050000 -0.53827100

H 5.42911500 -1.25928900 -0.15872500

H 4.11397200 -1.35197700 -1.10890300

N -2.74409700 0.55988300 0.65960300

H -1.82696500 0.85545500 1.01887600

C -3.87608300 1.24735100 0.88505400

H -3.72932800 2.03571400 1.65420800

O -4.96281500 1.05868500 0.35691400

H 2.27381700 2.03067500 -1.95628600

C2b

ZPVE = 0.248378Ha

E = -1178.8955256Ha

∆EZPVE = -1178.647147Ha

∆G = -1178.701830Ha

Charge = -1; Multiplicity = 1

P 2.91917400 -0.46880400 0.15630500

O 3.25412200 -1.32997400 -1.01380500

O 2.52234200 1.04748200 -0.20794900

C 1.48411700 1.32437900 -1.20380700

C 1.70535400 -1.06252400 1.33137400

O -0.89095000 -0.28486200 0.01359300

C -1.87056200 -1.02497700 -0.53841100

C -3.30275900 -0.26718100 -0.40866800

C -4.40290800 -1.27588600 -0.38869700

O -4.96275200 -1.70692500 -1.37306200

H 0.55356900 0.82379500 -0.90291000

H 1.78519600 -0.47657500 2.24932800

H 0.69334700 -0.92766600 0.89509300

H 1.89988600 -2.11465300 1.54564800

H -2.00893300 -2.02347200 -0.05582500

H -1.76923200 -1.22786500 -1.62423300

H -3.43372500 0.39445400 -1.27170100

H -4.62530900 -1.68395400 0.62422800

O 4.23561300 -0.23830600 1.11245400

C 1.31767900 2.82886100 -1.26227400

H 2.25633900 3.32295000 -1.52949100

H 0.56042800 3.08552500 -2.00934500

H 0.98540600 3.21401100 -0.29527700

N 5.50982500 -0.21473400 0.38231900

H 6.07338500 -0.82028300 0.97868000

H 5.31363200 -0.78219900 -0.45181800

N -3.17888200 0.47228900 0.82526800

H -2.17430000 0.54680800 1.05816000

C -4.12888900 1.24329400 1.37749100

H -3.73634100 1.81210800 2.24785900

O -5.29784000 1.33330200 1.02686500

H 1.82598200 0.92466900 -2.16290800

S1