alpha-_PW12O40__3-_PBE0_Acetonitrile_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

212
alpha-_PW12O40__3-_PBE0_Acetonitrile_TZP_TBA
P	-0.224793	0.097100	-0.431097
W	2.304146	2.566765	-0.907003
W	-2.734752	2.543136	-1.108011
W	-2.747313	-2.327433	0.230898
W	2.275534	-2.392698	0.049062
W	-0.127007	3.118401	1.450628
W	-0.335838	-1.777216	2.601242
W	-0.138657	-2.925867	-2.323585
W	-0.306914	1.977304	-3.459529
W	-2.747960	-0.368661	-2.910975
W	2.304917	-0.575611	-2.856079
W	2.291245	0.758965	2.000198
W	-2.757483	0.584573	2.034051
O	0.664031	1.160095	0.235985
O	-1.106578	0.762832	-1.498067
O	-1.116367	-0.561938	0.632677
O	0.661114	-0.970587	-1.091446
O	0.931430	0.531193	-3.586668
O	-1.372564	1.896615	2.206939
O	-1.375361	-1.691757	-3.076839
O	0.915303	-0.340070	2.732703
O	-3.197424	1.489699	0.416877
O	2.743619	-0.765577	0.947809
O	-3.211057	-1.275895	-1.296433
O	2.760446	0.945950	-1.802380
O	-1.377316	-3.058110	-0.874259
O	0.931787	2.733676	-2.221321
O	0.907484	-2.540771	1.366424
O	-1.360952	3.268991	0.004096
O	1.256624	2.292036	2.492283
O	-1.692469	0.781392	-4.024987
O	-1.714086	-0.571025	3.157298
O	1.253737	-2.105221	-3.348902
O	3.121481	1.862819	0.674978
O	-3.570882	-0.993243	1.332082
O	3.111669	-1.689060	-1.524698
O	-3.557300	1.213993	-2.213014
O	-1.687715	3.023620	-2.636096
O	1.238964	-3.500289	-1.109839
O	1.260895	3.685572	0.251154
O	-1.713461	-2.816229	1.768399
O	3.481308	3.651775	-1.457880
O	-3.909142	3.762646	-1.092151
O	-3.936502	-3.533140	0.212570
O	3.457840	-3.470265	0.612084
O	-0.406016	4.550335	2.314195
O	-0.043982	-2.654437	4.019465
O	-0.436911	-4.341184	-3.203445
O	-0.004271	2.858519	-4.873942
O	-3.930865	-0.909206	-3.994681
O	3.491018	-0.559981	-4.064923
O	3.489191	0.726396	3.202536
O	-3.941610	1.141601	3.108985
N	0.453713	7.992962	-0.137539
C	-0.906644	7.427622	0.225482
C	0.726646	7.835506	-1.612218
C	0.440814	9.464981	0.216774
C	1.456132	7.237228	0.725236
C	-2.105931	8.052214	-0.456713
H	-0.983380	7.532653	1.308667
H	-0.857755	6.362567	0.002838
C	0.543471	6.429884	-2.153184
H	1.748334	8.174431	-1.773185
H	0.065954	8.540108	-2.114918
C	1.757915	10.210346	0.149130
H	0.037739	9.519501	1.229258
H	-0.282118	9.918441	-0.457845
C	2.886114	7.138349	0.228562
H	1.057184	6.230877	0.845957
H	1.413489	7.722481	1.701502
C	-3.375905	7.314004	-0.043893
H	-2.004330	8.005891	-1.544816
H	-2.208123	9.104959	-0.185202
C	1.147507	6.290166	-3.548934
H	-0.518879	6.173697	-2.198620
H	1.011871	5.701466	-1.488218
H	2.439600	9.832399	0.912399
C	1.538894	11.705225	0.389957
H	2.240455	10.077020	-0.822484
H	3.312806	8.117692	0.009793
H	2.928450	6.554806	-0.694349
C	3.741932	6.440343	1.281681
H	-3.474136	7.349334	1.045792
H	-3.290002	6.257118	-0.314741
C	-4.618061	7.905721	-0.689220
C	0.483723	7.161117	-4.605465
H	1.065947	5.240765	-3.841433
H	2.218440	6.514239	-3.502071
H	2.521149	12.160438	0.537073
H	0.995273	11.845062	1.330133
C	0.819915	12.427591	-0.740103
H	3.303322	5.463754	1.511233
H	3.719452	7.019454	2.210314
C	5.178537	6.259526	0.820216
H	-4.748527	8.953358	-0.406164
H	-5.513860	7.362158	-0.383478
H	-4.554604	7.859493	-1.779464
H	0.617843	8.227149	-4.406245
H	-0.590408	6.962695	-4.658222
H	0.907103	6.960988	-5.591339
H	0.762663	13.498237	-0.535035
H	-0.204014	12.073216	-0.879112
H	1.350609	12.297568	-1.687145
H	5.777076	5.763581	1.586707
H	5.646605	7.222745	0.601055
H	5.222107	5.650099	-0.086033
N	6.587211	-1.594903	2.799900
C	6.260871	-1.283798	1.351132
C	7.822693	-2.450999	2.903810
C	6.823640	-0.272266	3.501327
C	5.351367	-2.290213	3.355392
C	7.306785	-0.527967	0.559486
H	5.323983	-0.725947	1.380947
H	6.051357	-2.242586	0.878649
C	7.808552	-3.706668	2.051762
H	7.933484	-2.706727	3.956089
H	8.657863	-1.806053	2.635289
C	6.954072	-0.295121	5.010782
H	5.980846	0.360356	3.217712
H	7.725851	0.136075	3.050627
C	5.529117	-3.208664	4.549426
H	4.926532	-2.858855	2.528215
H	4.652616	-1.483565	3.583812
C	6.850049	-0.391148	-0.890676
H	8.268365	-1.048764	0.583541
H	7.469045	0.469768	0.972595
C	8.946157	-4.650672	2.436444
H	7.903611	-3.449030	0.993498
H	6.858035	-4.233749	2.164608
H	6.008147	-0.598393	5.461715
C	7.316507	1.095800	5.535639
H	7.719395	-1.005251	5.335024
H	6.043461	-2.713156	5.373460
H	6.129798	-4.079714	4.275915
C	4.160969	-3.686886	5.027639
H	5.880572	0.116922	-0.917718
H	6.685942	-1.386813	-1.314640
C	7.854520	0.369482	-1.739644
C	10.336495	-4.074605	2.211134
H	8.832962	-5.563810	1.847140
H	8.832004	-4.945475	3.484781
H	7.182350	1.082785	6.619799
H	6.598651	1.826948	5.149129
C	8.736064	1.540396	5.215858
H	3.628425	-4.157566	4.194670
H	3.560706	-2.822579	5.329527
C	4.268458	-4.666364	6.184745
H	8.016144	1.377603	-1.349649
H	7.506153	0.461389	-2.769995
H	8.821072	-0.140556	-1.757301
H	10.538370	-3.217935	2.858526
H	10.463072	-3.749321	1.174903
H	11.101727	-4.824176	2.419789
H	8.946611	2.508545	5.673908
H	8.908950	1.649313	4.142662
H	9.465761	0.823527	5.602000
H	3.280076	-4.990541	6.515579
H	4.775475	-4.211227	7.039539
H	4.833363	-5.556030	5.895341
N	-8.095711	-3.018363	-1.347463
C	-9.404657	-3.696807	-0.988276
C	-7.306470	-2.675728	-0.107991
C	-7.305785	-3.990185	-2.201925
C	-8.481499	-1.781403	-2.146493
C	-9.304670	-5.008367	-0.237531
H	-9.926809	-3.835468	-1.936125
H	-9.969024	-2.970191	-0.405929
C	-8.071367	-1.894054	0.944083
H	-6.436223	-2.114656	-0.442810
H	-6.943518	-3.621688	0.289307
C	-6.058049	-3.468329	-2.883101
H	-8.010311	-4.356448	-2.950875
H	-7.055492	-4.817279	-1.540915
C	-7.503851	-0.621178	-2.177626
H	-9.427002	-1.436865	-1.729335
H	-8.687800	-2.145192	-3.154008
C	-10.698996	-5.486221	0.157658
H	-8.697386	-4.897088	0.665503
H	-8.831051	-5.776081	-0.852865
C	-7.139270	-1.354938	2.028410
H	-8.829003	-2.527852	1.413006
H	-8.601977	-1.057057	0.483441
H	-6.317694	-2.687642	-3.598565
C	-5.346974	-4.591452	-3.641297
H	-5.363088	-3.037050	-2.157897
H	-6.508288	-0.931918	-2.496409
H	-7.399312	-0.184424	-1.181271
C	-8.019731	0.451644	-3.132617
H	-11.317564	-5.575355	-0.741033
H	-11.176244	-4.729592	0.788497
C	-10.663581	-6.817537	0.889694
C	-6.471574	-2.433026	2.869028
H	-7.730839	-0.704368	2.677461
H	-6.373038	-0.721179	1.570592
H	-4.568706	-4.126607	-4.251518
H	-6.048076	-5.054030	-4.343950
C	-4.715947	-5.657571	-2.757381
H	-9.036850	0.736574	-2.843756
H	-8.091356	0.031226	-4.141020
C	-7.126969	1.681487	-3.149058
H	-10.220501	-7.597647	0.265484
H	-11.669731	-7.139736	1.164709
H	-10.072153	-6.747205	1.806203
H	-5.796537	-3.054218	2.276237
H	-7.215960	-3.086221	3.332878
H	-5.877012	-1.983307	3.666088
H	-4.152641	-6.370953	-3.361891
H	-5.459862	-6.228427	-2.196667
H	-4.027128	-5.209641	-2.036737
H	-7.497610	2.423149	-3.859380
H	-6.102984	1.422615	-3.429364
H	-7.087760	2.151310	-2.162968

Title:	alpha-_PW12O40__3-_PBE0_Acetonitrile_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327902
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:	Acetonitrile
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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:	4134.34536396
COSMO surface volume:	12861.70068719

Type	Value	Units
Electrostatic Energy	-1030.167965	eV
Kinetic Energy	1578.492885	eV
Coulomb (Steric+OrbInt) Energy	-616.806279	eV
XC Energy	-1546.416068	eV
Solvation	-3.341451	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1618.238882	eV


Sum-of-Fragments:	0.00000732087880
Orthogonalized Fragments:	0.00672898657455
SCF:	0.01275198272671

Factor
Cpu	234697.37317600
System	4292.41420700
Elapsed	261650.05696893

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