alpha-_SiW12O40__4-_PBE0_Water_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

265
alpha-_SiW12O40__4-_PBE0_Water_TZP_TBA
Si	0.228121	-0.203225	0.185112
W	2.718677	2.283163	-0.214265
W	-2.293745	2.216373	-0.411555
W	-2.263230	-2.644543	0.821068
W	2.744304	-2.669460	0.545543
W	0.351019	2.750216	2.138589
W	0.138319	-2.163113	3.136959
W	0.346420	-3.156415	-1.769329
W	0.076668	1.752996	-2.764220
W	-2.289948	-0.595464	-2.273917
W	2.716082	-0.809811	-2.267703
W	2.747390	0.422721	2.598745
W	-2.254035	0.166455	2.683458
O	1.170853	0.912569	0.914200
O	-0.725428	0.528579	-0.919838
O	-0.703117	-0.942619	1.304187
O	1.169706	-1.311369	-0.557849
O	1.326545	0.314233	-2.954359
O	-0.880462	1.482317	2.878213
O	-0.906785	-1.897328	-2.488638
O	1.379413	-0.712820	3.307335
O	-2.735288	1.108826	1.086730
O	3.206895	-1.067400	1.486610
O	-2.737797	-1.540088	-0.669053
O	3.178927	0.686066	-1.163052
O	-0.887564	-3.338678	-0.318257
O	1.326277	2.484424	-1.512093
O	1.374887	-2.882276	1.863788
O	-0.907054	2.921961	0.706314
O	1.745631	1.952351	3.201324
O	-1.307648	0.592445	-3.428868
O	-1.243653	-1.013063	3.823445
O	1.716988	-2.346235	-2.854951
O	3.621667	1.585375	1.335781
O	-3.145025	-1.394101	1.987308
O	3.618677	-1.963313	-1.018669
O	-3.182923	0.957351	-1.563129
O	-1.305986	2.818661	-1.951161
O	1.743181	-3.823427	-0.628770
O	1.723629	3.428662	0.974238
O	-1.246249	-3.238778	2.344499
O	3.892930	3.385414	-0.787194
O	-3.484473	3.438404	-0.310410
O	-3.444556	-3.877020	0.737743
O	3.937341	-3.760055	1.100989
O	0.014890	4.144625	3.068430
O	0.492983	-3.094232	4.525307
O	0.007038	-4.552679	-2.695364
O	0.399169	2.682720	-4.162057
O	-3.479309	-1.164297	-3.362041
O	3.891600	-0.712396	-3.504737
O	3.943224	0.337150	3.816971
O	-3.431791	0.725106	3.789178
H	0.082542	-1.726139	-12.098218
C	2.689957	0.145824	-11.348565
H	1.227337	0.723138	-9.876517
H	0.544376	0.322891	-11.457500
C	3.050078	-2.651031	-9.681655
H	1.278232	-2.471649	-8.487749
H	2.188616	-0.970808	-8.608604
C	-2.851694	-0.481160	-9.367954
H	-1.805474	-1.149806	-11.128723
H	-1.371387	0.477614	-10.599623
C	0.103568	-4.589021	-12.166241
H	2.716100	2.302464	-11.179875
H	-1.025188	-3.447168	-10.727733
H	0.519783	-4.037644	-10.124161
H	3.456530	-0.021967	-10.586078
C	2.902353	1.542942	-11.951055
H	2.832224	-0.604699	-12.135256
H	4.340427	-2.055572	-8.055373
C	5.164257	-3.845826	-8.942853
H	-3.848959	1.117699	-10.456163
H	-4.937339	0.127635	-9.469608
H	-4.298093	-0.509438	-10.994074
H	-0.281120	-3.245084	-13.853363
H	-1.736205	-3.978885	-13.156849
H	-0.650347	-4.940938	-14.172738
H	2.316858	2.815052	-13.609124
H	0.983159	1.858645	-12.966715
H	2.223063	1.083399	-13.967108
H	5.815442	-4.074268	-8.092497
H	5.768099	-3.331460	-9.700072
H	4.826481	-4.796305	-9.372948
H	3.615050	-2.106394	-10.443429
H	2.711864	-3.586489	-10.142605
C	3.978577	-2.987261	-8.510489
H	-2.643616	0.122996	-8.474823
H	-3.087882	-1.492198	-9.010196
C	-4.052183	0.096140	-10.113521
C	-0.683163	-4.160816	-13.404823
H	-0.278843	-5.552757	-11.810286
H	1.156415	-4.755185	-12.432084
H	3.963225	1.629656	-12.212951
N	0.869542	-1.315757	-10.202200
C	-0.433851	-1.105887	-9.448353
C	0.677138	-2.267270	-11.358796
C	1.304979	0.039391	-10.727872
C	1.859134	-1.848786	-9.172920
C	-1.596510	-0.534053	-10.244905
H	-0.180909	-0.450985	-8.608809
H	-0.702911	-2.080206	-9.034256
C	0.027012	-3.597105	-10.998622
H	1.665207	-2.431372	-11.793707
C	2.056122	1.837933	-13.188903
H	3.406592	-3.510242	-7.732154
N	-0.839472	-0.291557	11.845767
C	-2.106551	-0.096187	12.662616
C	-1.090404	-1.202416	10.667698
C	-0.415923	1.077759	11.347103
C	0.188002	-0.865943	12.813256
C	-3.299113	0.506396	11.936140
H	-1.811667	0.532070	13.508796
H	-2.364473	-1.080271	13.060134
C	-1.734776	-2.539018	11.010603
H	-0.123876	-1.358423	10.184019
H	-1.712474	-0.632533	9.973940
C	0.941505	1.197033	10.670731
H	-0.451308	1.732632	12.223500
H	-1.205300	1.391056	10.661583
C	1.355481	-1.650976	12.229005
H	-0.367868	-1.512905	13.496785
H	0.543355	-0.010766	13.396623
C	-4.512208	0.542687	12.871172
H	-3.553086	-0.081877	11.045450
H	-3.082047	1.526207	11.600221
C	-1.767083	-3.469738	9.791459
H	-2.760508	-2.389700	11.368779
H	-1.183799	-3.030475	11.820833
H	1.739080	1.003564	11.394339
C	1.135378	2.611025	10.102005
H	1.046080	0.470177	9.856354
H	1.892507	-1.079205	11.467092
H	0.997487	-2.568209	11.747048
C	2.326409	-2.030894	13.351682
H	-4.258273	1.119824	13.770224
H	-4.739780	-0.476532	13.210938
C	-5.740977	1.148736	12.198242
C	-2.656883	-2.975698	8.650955
H	-2.124554	-4.449132	10.130128
H	-0.743170	-3.625852	9.425919
H	2.185537	2.702744	9.801550
H	0.982339	3.347680	10.902229
C	0.242666	2.944976	8.907437
H	1.783566	-2.585707	14.128806
H	2.703041	-1.116718	13.829696
C	3.497310	-2.868283	12.844204
H	-5.545943	2.178559	11.876081
H	-6.595727	1.166993	12.882627
H	-6.030868	0.570434	11.312833
H	-2.289443	-2.039201	8.215599
H	-3.682508	-2.803819	9.000097
H	-2.697687	-3.714955	7.843935
H	0.489140	3.934420	8.507862
H	-0.820994	2.959811	9.171159
H	0.377955	2.214931	8.100109
H	4.179412	-3.126077	13.661350
H	4.072108	-2.323489	12.085716
H	3.146387	-3.803191	12.391225
N	1.705468	-11.161268	0.175675
C	2.233807	-12.171058	1.180812
C	1.093048	-9.969846	0.873700
C	2.883891	-10.703463	-0.662927
C	0.693317	-11.922586	-0.671561
C	3.323271	-11.689377	2.125455
H	2.589131	-13.015847	0.582635
H	1.365834	-12.513899	1.748509
C	0.043683	-10.305314	1.925409
H	0.661366	-9.340989	0.092278
H	1.926682	-9.416932	1.312602
C	2.587799	-9.844221	-1.883525
H	3.400097	-11.618546	-0.969887
H	3.536661	-10.164781	0.026303
C	-0.385961	-11.121294	-1.387658
H	0.214615	-12.640147	-0.000147
H	1.291051	-12.499089	-1.384637
C	3.660470	-12.796675	3.129383
H	3.000174	-10.795310	2.673320
H	4.232057	-11.422991	1.574751
C	-0.705061	-9.048080	2.386454
H	0.513078	-10.779693	2.796028
H	-0.681095	-11.023647	1.524886
H	2.053431	-10.433699	-2.634903
C	3.893712	-9.325070	-2.504225
H	1.956363	-8.986511	-1.622428
H	0.037025	-10.320627	-2.000960
H	-1.056652	-10.647877	-0.661122
C	-1.205876	-12.059744	-2.279062
H	3.961332	-13.699994	2.582228
H	2.756708	-13.063069	3.693580
C	4.769223	-12.385983	4.094281
C	0.173917	-8.017886	3.095664
H	-1.506464	-9.367668	3.062853
H	-1.199349	-8.583637	1.522242
H	3.647817	-8.901689	-3.484894
H	4.566625	-10.171491	-2.697336
C	4.611577	-8.266229	-1.668325
H	-1.603995	-12.882935	-1.670481
H	-0.544165	-12.519396	-3.025307
C	-2.352999	-11.337366	-2.980684
H	5.692663	-12.145291	3.554131
H	4.993401	-13.191579	4.801420
H	4.479801	-11.500987	4.673362
H	0.932407	-7.592403	2.428363
H	0.692905	-8.466731	3.951789
H	-0.431903	-7.185942	3.470538
H	5.496923	-7.894241	-2.194628
H	4.950525	-8.656010	-0.701694
H	3.953684	-7.410472	-1.472397
H	-2.921706	-12.025946	-3.614480
H	-1.978250	-10.526336	-3.616533
H	-3.046288	-10.898786	-2.253227
N	-0.141831	11.746303	-1.791030
C	-0.860206	13.083663	-1.719602
C	-0.088554	11.087028	-0.433378
C	-0.922692	10.866664	-2.749382
C	1.245053	12.058056	-2.340346
C	-2.307496	13.058114	-1.253005
H	-0.787348	13.505931	-2.726585
H	-0.260848	13.712485	-1.057214
C	0.461923	11.959496	0.687028
H	0.518279	10.186451	-0.548759
H	-1.109205	10.765049	-0.214789
C	-0.291074	9.546370	-3.166627
H	-1.104709	11.485273	-3.633943
H	-1.882776	10.687844	-2.261427
C	2.368499	11.073919	-2.041266
H	1.515696	13.038286	-1.939819
H	1.106083	12.178312	-3.419328
C	-2.827525	14.492147	-1.108077
H	-2.399448	12.545818	-0.287053
H	-2.941161	12.520950	-1.967250
C	0.714226	11.139878	1.958723
H	-0.239914	12.769562	0.919898
H	1.400624	12.432477	0.376099
H	0.592484	9.734622	-3.784466
C	-1.288927	8.707082	-3.978986
H	0.030564	8.964743	-2.294517
H	2.106435	10.053151	-2.333760
H	2.583451	11.053853	-0.966252
C	3.634580	11.502365	-2.790539
H	-2.710239	15.017529	-2.065240
H	-2.205584	15.030964	-0.380784
C	-4.289225	14.538062	-0.670967
C	-0.547134	10.535455	2.574953
H	1.194471	11.800239	2.690117
H	1.439793	10.344815	1.739672
H	-0.728625	7.889679	-4.447528
H	-1.688883	9.313642	-4.802832
C	-2.434980	8.119997	-3.156035
H	3.889000	12.534606	-2.514227
H	3.430478	11.512208	-3.869693
C	4.818011	10.583820	-2.497687
H	-4.934985	14.035043	-1.400495
H	-4.637014	15.571635	-0.570372
H	-4.427256	14.041528	0.296942
H	-1.012631	9.792555	1.917233
H	-1.292548	11.312482	2.784602
H	-0.313004	10.032909	3.519295
H	-3.076462	7.490206	-3.781706
H	-3.073199	8.894477	-2.715417
H	-2.050308	7.498533	-2.338134
H	5.710714	10.906026	-3.043922
H	4.597781	9.550907	-2.792791
H	5.060290	10.581962	-1.428230

Title:	alpha-_SiW12O40__4-_PBE0_Water_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327920
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C64H144N4O40SiW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT
Symmetry :	NOSYM

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	6476.06274020
COSMO surface volume:	14611.71147592

Type	Value	Units
Electrostatic Energy	-1217.384447	eV
Kinetic Energy	1807.810909	eV
Coulomb (Steric+OrbInt) Energy	-665.330790	eV
XC Energy	-1882.587913	eV
Solvation	-11.256050	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1968.748277	eV

Factor
Cpu	44156.54185500
System	1032.13557200
Elapsed	46342.07694793

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Input file

Charge:	0
Multiplicity:	1