alpha-_PW12O40__3-_PBE0_Water_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

212
alpha-_PW12O40__3-_PBE0_Water_TZP_TBA
P	-0.223061	0.086665	-0.430907
W	2.308561	2.550798	-0.912712
W	-2.728135	2.534174	-1.122294
W	-2.750090	-2.331775	0.237239
W	2.273692	-2.403047	0.065858
W	-0.124955	3.116059	1.438460
W	-0.341934	-1.775108	2.610727
W	-0.136692	-2.945203	-2.310072
W	-0.296033	1.953378	-3.468184
W	-2.742196	-0.386500	-2.914372
W	2.310985	-0.600071	-2.848475
W	2.290416	0.755535	2.004234
W	-2.759511	0.588786	2.028149
O	0.666164	1.150741	0.233820
O	-1.102047	0.749233	-1.502326
O	-1.117199	-0.567013	0.634091
O	0.662641	-0.985137	-1.085212
O	0.938929	0.503714	-3.588084
O	-1.373111	1.896764	2.197700
O	-1.370917	-1.712324	-3.070207
O	0.910301	-0.339875	2.737885
O	-3.197719	1.484956	0.404127
O	2.741767	-0.773886	0.958248
O	-3.209631	-1.284669	-1.294914
O	2.766438	0.923696	-1.799174
O	-1.378570	-3.067971	-0.862365
O	0.939677	2.709246	-2.229023
O	0.901923	-2.545659	1.381109
O	-1.355263	3.257693	-0.011918
O	1.255086	2.291263	2.485445
O	-1.683552	0.756481	-4.030907
O	-1.720792	-0.564933	3.157291
O	1.258176	-2.131019	-3.336510
O	3.123527	1.853186	0.675645
O	-3.575251	-0.991724	1.330417
O	3.113233	-1.708561	-1.510430
O	-3.552020	1.199297	-2.222927
O	-1.677262	3.004225	-2.651097
O	1.236790	-3.514885	-1.090569
O	1.264060	3.674505	0.236578
O	-1.720850	-2.815411	1.778977
O	3.488831	3.631038	-1.466742
O	-3.899577	3.756984	-1.117485
O	-3.939613	-3.537338	0.221606
O	3.454374	-3.477893	0.636592
O	-0.402881	4.552793	2.293405
O	-0.051848	-2.647856	4.032478
O	-0.437995	-4.364370	-3.183508
O	0.009619	2.832503	-4.883501
O	-3.925787	-0.934016	-3.993929
O	3.501431	-0.593243	-4.053480
O	3.485063	0.722999	3.209472
O	-3.945900	1.149877	3.098636
N	0.465406	8.012076	-0.151761
C	-0.891592	7.446816	0.220959
C	0.712618	7.888178	-1.633725
C	0.466224	9.476139	0.236569
C	1.477078	7.232823	0.679105
C	-2.097494	8.092535	-0.428755
H	-0.949589	7.527648	1.307240
H	-0.853286	6.386709	-0.026951
C	0.503820	6.498389	-2.206184
H	1.735103	8.220394	-1.803902
H	0.051871	8.611484	-2.108724
C	1.787617	10.213405	0.166352
H	0.079604	9.507952	1.256277
H	-0.264148	9.948899	-0.416095
C	2.897230	7.131480	0.155169
H	1.071518	6.228845	0.794278
H	1.458093	7.703889	1.663045
C	-3.364057	7.347494	-0.017313
H	-2.010623	8.072042	-1.518815
H	-2.191639	9.138470	-0.129808
C	1.077342	6.389394	-3.617545
H	-0.562078	6.255262	-2.236582
H	0.978477	5.748190	-1.569883
H	2.482653	9.803280	0.900305
C	1.587731	11.700179	0.466072
H	2.246876	10.110356	-0.820181
H	3.321613	8.111062	-0.067357
H	2.921883	6.552443	-0.771151
C	3.770330	6.430374	1.191537
H	-3.448826	7.356778	1.074006
H	-3.282425	6.297004	-0.314062
C	-4.613133	7.955600	-0.633240
C	0.400653	7.295225	-4.636434
H	0.978610	5.349075	-3.937027
H	2.151335	6.601723	-3.587941
H	2.577022	12.141713	0.608156
H	1.065686	11.809491	1.422322
C	0.850658	12.469505	-0.620213
H	3.334431	5.454488	1.428811
H	3.764608	7.009069	2.120745
C	5.198952	6.248451	0.706141
H	-4.737411	8.996860	-0.324978
H	-5.506491	7.407415	-0.328286
H	-4.563121	7.933943	-1.724950
H	0.549367	8.353746	-4.409861
H	-0.676234	7.108237	-4.672129
H	0.802633	7.118233	-5.635586
H	0.805091	13.532059	-0.373908
H	-0.177935	12.125649	-0.750846
H	1.360692	12.371577	-1.582340
H	5.808949	5.750468	1.462328
H	5.664200	7.211771	0.481299
H	5.227383	5.640441	-0.201440
N	6.588090	-1.599270	2.816051
C	6.260379	-1.296007	1.366106
C	7.824272	-2.454546	2.923395
C	6.826079	-0.273171	3.509637
C	5.352613	-2.291582	3.375764
C	7.305790	-0.543901	0.570223
H	5.322922	-0.738949	1.393217
H	6.052666	-2.257612	0.898689
C	7.807926	-3.715959	2.080041
H	7.937268	-2.702753	3.977185
H	8.658486	-1.810852	2.649386
C	6.957913	-0.288346	5.019200
H	5.984500	0.359527	3.223197
H	7.728471	0.131388	3.056518
C	5.531383	-3.202697	4.575218
H	4.929948	-2.866775	2.552187
H	4.653461	-1.483828	3.599010
C	6.845652	-0.410836	-0.879036
H	8.265699	-1.067596	0.593090
H	7.470771	0.454443	0.980566
C	8.947593	-4.656319	2.467481
H	7.899430	-3.465471	1.019772
H	6.858519	-4.243384	2.200354
H	6.011640	-0.586014	5.473102
C	7.325721	1.104438	5.535336
H	7.721457	-0.999165	5.346127
H	6.042329	-2.700827	5.397446
H	6.134880	-4.073274	4.307015
C	4.163830	-3.682374	5.053277
H	5.876766	0.098490	-0.905312
H	6.680134	-1.407638	-1.299886
C	7.848929	0.346573	-1.732499
C	10.336755	-4.082340	2.229307
H	8.831577	-5.575058	1.887290
H	8.838735	-4.940969	3.519191
H	7.192161	1.098869	6.619724
H	6.610825	1.836021	5.144136
C	8.747102	1.541435	5.212262
H	3.634660	-4.159576	4.221752
H	3.560440	-2.818298	5.349648
C	4.271940	-4.655692	6.215626
H	8.010847	1.356151	-1.346273
H	7.499442	0.434527	-2.762921
H	8.815417	-0.163722	-1.748870
H	10.540014	-3.217598	2.865425
H	10.457902	-3.769037	1.188697
H	11.103398	-4.829130	2.443314
H	8.961347	2.512417	5.662791
H	8.920090	1.640360	4.138142
H	9.473699	0.824386	5.603946
H	3.284021	-4.981950	6.546095
H	4.775645	-4.194245	7.069074
H	4.841078	-5.544508	5.931733
N	-8.102631	-3.038719	-1.353555
C	-9.411572	-3.717558	-0.994632
C	-7.315717	-2.691605	-0.114532
C	-7.311199	-4.012545	-2.204312
C	-8.489039	-1.804982	-2.156492
C	-9.311231	-5.025844	-0.238337
H	-9.930445	-3.861088	-1.943390
H	-9.978641	-2.989293	-0.416941
C	-8.082198	-1.905110	0.932798
H	-6.445002	-2.131651	-0.450191
H	-6.953695	-3.636028	0.287355
C	-6.063648	-3.490808	-2.886715
H	-8.014508	-4.381457	-2.952952
H	-7.060822	-4.837276	-1.540578
C	-7.511199	-0.644981	-2.189546
H	-9.434711	-1.459348	-1.740760
H	-8.694490	-2.171830	-3.163034
C	-10.706417	-5.505600	0.151015
H	-8.710107	-4.908746	0.667958
H	-8.831977	-5.794228	-0.848401
C	-7.151022	-1.358687	2.014424
H	-8.839459	-2.537340	1.404192
H	-8.612488	-1.070567	0.467526
H	-6.325162	-2.714123	-3.605828
C	-5.350892	-4.616180	-3.639983
H	-5.369691	-3.055070	-2.163229
H	-6.514470	-0.957948	-2.502638
H	-7.411799	-0.202555	-1.195198
C	-8.022292	0.422393	-3.153011
H	-11.320720	-5.598341	-0.750294
H	-11.187921	-4.748483	0.778040
C	-10.671513	-6.835174	0.886414
C	-6.479964	-2.430556	2.860437
H	-7.743020	-0.705778	2.660808
H	-6.386883	-0.725345	1.552297
H	-4.574240	-4.153456	-4.254030
H	-6.052394	-5.083953	-4.338728
C	-4.716899	-5.676668	-2.751282
H	-9.039289	0.711690	-2.868330
H	-8.092284	-0.004559	-4.158754
C	-7.126465	1.650069	-3.175701
H	-10.223645	-7.615573	0.265877
H	-11.678056	-7.159387	1.157895
H	-10.083983	-6.760954	1.805216
H	-5.801938	-3.051723	2.271183
H	-7.222746	-3.085007	3.325123
H	-5.889033	-1.975210	3.657200
H	-4.155433	-6.393972	-3.353027
H	-5.459476	-6.243103	-2.184468
H	-4.025848	-5.224088	-2.035604
H	-7.494592	2.389374	-3.889853
H	-6.103239	1.386791	-3.455304
H	-7.086069	2.124630	-2.191875

Title:	alpha-_PW12O40__3-_PBE0_Water_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327906
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C48H108N3O40PW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Water
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000
COSMO surface area:	4240.70723998
COSMO surface volume:	12314.47287081

Type	Value	Units
Electrostatic Energy	-1029.951680	eV
Kinetic Energy	1577.473362	eV
Coulomb (Steric+OrbInt) Energy	-615.998081	eV
XC Energy	-1546.330675	eV
Solvation	-3.748806	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1618.555871	eV


Sum-of-Fragments:	0.00000732087879
Orthogonalized Fragments:	0.00672783439185
SCF:	0.01275708675316

Factor
Cpu	116601.32011900
System	1927.15907500
Elapsed	129516.82194805

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

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