alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

265
alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP_TBA
Si	0.227890	-0.206356	0.184050
W	2.720100	2.275324	-0.228484
W	-2.291617	2.212982	-0.421991
W	-2.264379	-2.642296	0.833309
W	2.741019	-2.673257	0.554281
W	0.354903	2.755484	2.123753
W	0.138247	-2.152815	3.144694
W	0.342273	-3.168779	-1.755763
W	0.075894	1.736901	-2.773581
W	-2.291542	-0.607307	-2.270942
W	2.712827	-0.826869	-2.267499
W	2.748856	0.428295	2.593035
W	-2.251230	0.176979	2.682560
O	1.172088	0.911918	0.907264
O	-0.725376	0.521475	-0.923235
O	-0.702902	-0.939563	1.306741
O	1.167706	-1.317987	-0.554446
O	1.324540	0.297092	-2.958268
O	-0.876896	1.492965	2.870735
O	-0.911195	-1.911476	-2.481064
O	1.381805	-0.702937	3.307814
O	-2.732587	1.113178	1.082403
O	3.206769	-1.067516	1.488634
O	-2.739397	-1.544552	-0.662324
O	3.178109	0.674552	-1.170459
O	-0.891880	-3.342347	-0.304700
O	1.327892	2.472923	-1.526226
O	1.374338	-2.878125	1.874648
O	-0.904071	2.922487	0.692838
O	1.749397	1.961564	3.189102
O	-1.309917	0.575325	-3.431829
O	-1.242247	-0.998002	3.825982
O	1.712340	-2.364112	-2.847608
O	3.623628	1.584331	1.324234
O	-3.145105	-1.385617	1.994255
O	3.616009	-1.975313	-1.014504
O	-3.183149	0.949931	-1.567068
O	-1.304633	2.806850	-1.964066
O	1.739615	-3.829270	-0.614888
O	1.727984	3.427636	0.956056
O	-1.249209	-3.228960	2.358633
O	3.895534	3.373903	-0.807402
O	-3.481452	3.436110	-0.324130
O	-3.447094	-3.874330	0.755392
O	3.933981	-3.762028	1.114302
O	0.021201	4.154027	3.048742
O	0.494775	-3.076977	4.536517
O	-0.001136	-4.568030	-2.675450
O	0.397172	2.659690	-4.176724
O	-3.483035	-1.180220	-3.355126
O	3.887247	-0.735162	-3.505865
O	3.945822	0.347143	3.811183
O	-3.427971	0.743363	3.786141
H	0.081104	-1.725769	-12.095481
C	2.688847	0.148417	-11.346613
H	1.226201	0.725492	-9.874274
H	0.543210	0.325320	-11.454813
C	3.049484	-2.649101	-9.678825
H	1.278498	-2.467952	-8.482762
H	2.189299	-0.967839	-8.607336
C	-2.853952	-0.480268	-9.365200
H	-1.807021	-1.148232	-11.126492
H	-1.374656	0.479055	-10.596968
C	0.103664	-4.588084	-12.163645
H	2.714186	2.305369	-11.178945
H	-1.026248	-3.446327	-10.725858
H	0.517406	-4.036213	-10.120744
H	3.455634	-0.018522	-10.584120
C	2.900131	1.545540	-11.949755
H	2.831841	-0.602203	-12.133083
H	4.340655	-2.052465	-8.053694
C	5.164731	-3.842450	-8.941264
H	-3.851194	1.119082	-10.452621
H	-4.938683	0.128532	-9.466059
H	-4.301135	-0.507636	-10.991138
H	-0.278886	-3.245607	-13.853565
H	-1.734957	-3.978108	-13.157104
H	-0.648184	-4.940823	-14.170196
H	2.314560	2.816174	-13.608221
H	0.980760	1.861371	-12.966937
H	2.221408	1.085034	-13.966136
H	5.816018	-4.069842	-8.090963
H	5.768177	-3.328232	-9.698762
H	4.827547	-4.793507	-9.370368
H	3.613391	-2.105472	-10.442139
H	2.710920	-3.584948	-10.138995
C	3.979075	-2.984454	-8.508180
H	-2.645691	0.123997	-8.472345
H	-3.090052	-1.491050	-9.006984
C	-4.054194	0.097404	-10.110573
C	-0.681542	-4.160153	-13.403113
H	-0.279452	-5.551262	-11.807494
H	1.156578	-4.755508	-12.428414
H	3.960875	1.632370	-12.211480
N	0.868348	-1.313885	-10.199395
C	-0.435511	-1.104206	-9.445700
C	0.676516	-2.266059	-11.355690
C	1.304123	0.041252	-10.725362
C	1.858726	-1.846552	-9.170078
C	-1.598539	-0.532899	-10.242119
H	-0.182764	-0.448587	-8.606664
H	-0.704190	-2.078175	-9.030554
C	0.026130	-3.595943	-10.996190
H	1.664829	-2.430147	-11.790223
C	2.054021	1.839266	-13.187823
H	3.408015	-3.507347	-7.729263
N	-0.840345	-0.293983	11.845127
C	-2.107362	-0.098963	12.662633
C	-1.091194	-1.205627	10.667475
C	-0.416593	1.075289	11.346212
C	0.188017	-0.868224	12.812216
C	-3.300662	0.503242	11.937027
H	-1.812457	0.529281	13.508959
H	-2.364811	-1.083082	13.060612
C	-1.735461	-2.542291	11.010259
H	-0.124594	-1.361477	10.183668
H	-1.714734	-0.636971	9.973555
C	0.940582	1.195334	10.669462
H	-0.452142	1.730413	12.222504
H	-1.206283	1.389412	10.661016
C	1.355666	-1.653097	12.228089
H	-0.367540	-1.514815	13.496253
H	0.543537	-0.013134	13.395772
C	-4.513600	0.539143	12.872563
H	-3.554653	-0.084469	11.045861
H	-3.084821	1.523387	11.601217
C	-1.767616	-3.473266	9.791239
H	-2.761204	-2.393125	11.368479
H	-1.185221	-3.033365	11.821276
H	1.738291	1.002558	11.393158
C	1.133175	2.609394	10.100238
H	1.046076	0.468502	9.855212
H	1.892078	-1.081918	11.465310
H	0.997629	-2.570368	11.746013
C	2.327116	-2.033044	13.350463
H	-4.259237	1.116021	13.771568
H	-4.740905	-0.480031	13.212503
C	-5.742486	1.145416	12.200284
C	-2.657096	-2.979599	8.650594
H	-2.125171	-4.452221	10.130571
H	-0.743748	-3.630327	9.426080
H	2.183216	2.701480	9.800165
H	0.979861	3.346393	10.900001
C	0.240791	2.941512	8.905173
H	1.785095	-2.589057	14.127229
H	2.702588	-1.118917	13.829342
C	3.498864	-2.868363	12.841816
H	-5.547891	2.175325	11.878578
H	-6.596474	1.163163	12.885362
H	-6.033566	0.567782	11.314932
H	-2.289603	-2.044553	8.212373
H	-3.683004	-2.807837	8.998830
H	-2.697543	-3.719122	7.844198
H	0.486624	3.930539	8.504865
H	-0.823356	2.956803	9.166931
H	0.377574	2.211230	8.098491
H	4.180923	-3.126037	13.658818
H	4.073242	-2.322186	12.084184
H	3.149503	-3.803320	12.387961
N	1.705951	-11.154644	0.174720
C	2.233506	-12.163656	1.181455
C	1.093304	-9.962525	0.871439
C	2.884608	-10.698256	-0.664435
C	0.693362	-11.916104	-0.672492
C	3.322489	-11.681777	2.126681
H	2.588953	-13.009338	0.584551
H	1.365011	-12.505975	1.748767
C	0.043718	-10.296005	1.923528
H	0.661365	-9.334662	0.089206
H	1.926814	-9.409579	1.310976
C	2.590102	-9.840211	-1.886312
H	3.400728	-11.613946	-0.970227
H	3.538165	-10.159140	0.024131
C	-0.385750	-11.115108	-1.389226
H	0.214828	-12.633687	-0.000993
H	1.290726	-12.493101	-1.385524
C	3.658748	-12.788199	3.132174
H	3.000103	-10.786397	2.673002
H	4.232417	-11.416411	1.577290
C	-0.704266	-9.037707	2.383076
H	0.512668	-10.769568	2.794848
H	-0.680939	-11.015255	1.524397
H	2.056384	-10.430280	-2.637691
C	3.896913	-9.321368	-2.505570
H	1.957866	-8.982445	-1.627124
H	0.037131	-10.314875	-2.003210
H	-1.055679	-10.639964	-0.663009
C	-1.207257	-12.053767	-2.279131
H	3.959567	-13.692038	2.586029
H	2.754701	-13.054124	3.696053
C	4.767149	-12.376689	4.096983
C	0.175434	-8.007239	3.090560
H	-1.505424	-9.356352	3.059879
H	-1.199539	-8.574542	1.518732
H	3.652087	-8.899203	-3.486817
H	4.569989	-10.167838	-2.697533
C	4.613158	-8.261738	-1.669594
H	-1.605969	-12.875795	-1.669487
H	-0.546440	-12.515183	-3.024985
C	-2.353707	-11.330616	-2.980842
H	5.690976	-12.137093	3.557251
H	4.990273	-13.181785	4.804759
H	4.478203	-11.491252	4.675462
H	0.933665	-7.581226	2.423349
H	0.694245	-8.454756	3.947387
H	-0.429505	-7.174413	3.463991
H	5.498830	-7.890025	-2.195051
H	4.952411	-8.649330	-0.702185
H	3.955842	-7.405212	-1.475360
H	-2.923305	-12.019554	-3.613168
H	-1.978658	-10.520959	-3.618051
H	-3.046306	-10.890425	-2.253855
N	-0.140837	11.743939	-1.790605
C	-0.860151	13.080950	-1.718326
C	-0.087677	11.083505	-0.433424
C	-0.919714	10.864121	-2.750668
C	1.246823	12.056695	-2.338411
C	-2.307797	13.054847	-1.252722
H	-0.786823	13.504638	-2.724752
H	-0.261489	13.709535	-1.055034
C	0.460839	11.954887	0.688716
H	0.520187	10.183642	-0.549281
H	-1.108448	10.760949	-0.214941
C	-0.286724	9.544644	-3.168423
H	-1.101889	11.483251	-3.634968
H	-1.880700	10.684035	-2.264280
C	2.370731	11.073056	-2.039131
H	1.516549	13.037284	-1.937838
H	1.109153	12.177584	-3.417557
C	-2.828489	14.488753	-1.106785
H	-2.400826	12.541117	-0.287500
H	-2.941524	12.518773	-1.967778
C	0.713436	11.133650	1.959374
H	-0.241838	12.764028	0.922430
H	1.398774	12.430068	0.378817
H	0.597247	9.734423	-3.785201
C	-1.282754	8.704695	-3.982331
H	0.034763	8.962223	-2.296827
H	2.108995	10.051935	-2.330573
H	2.585238	11.052869	-0.963940
C	3.637201	11.501394	-2.788017
H	-2.710725	15.014811	-2.063423
H	-2.207107	15.027500	-0.379030
C	-4.290401	14.533758	-0.670653
C	-0.547303	10.526236	2.573478
H	1.191882	11.793944	2.691757
H	1.440808	10.340302	1.740413
H	-0.720423	7.888298	-4.449735
H	-1.681651	9.310325	-4.807325
C	-2.428865	8.115994	-3.161077
H	3.891797	12.533545	-2.511760
H	3.433360	11.511569	-3.867177
C	4.819996	10.582266	-2.494942
H	-4.935640	14.031362	-1.400883
H	-4.637977	15.567196	-0.569734
H	-4.429575	14.037015	0.296896
H	-1.011167	9.782115	1.915992
H	-1.294485	11.301161	2.784323
H	-0.312846	10.022864	3.517063
H	-3.065562	7.481804	-3.786719
H	-3.072543	8.888496	-2.724830
H	-2.044992	7.497358	-2.340851
H	5.712562	10.904646	-3.040958
H	4.599897	9.549564	-2.790409
H	5.062463	10.580058	-1.425631

Title:	alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327916
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C64H144N4O40SiW12
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:	6542.29534648
COSMO surface volume:	15781.91555568

Type	Value	Units
Electrostatic Energy	-1217.476815	eV
Kinetic Energy	1808.561262	eV
Coulomb (Steric+OrbInt) Energy	-666.105182	eV
XC Energy	-1882.529274	eV
Solvation	-10.618323	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1968.168324	eV


Sum-of-Fragments:	0.00000000062190
Orthogonalized Fragments:	0.00350548539215
SCF:	0.01157069048076

Factor
Cpu	46152.56557900
System	1124.03932100
Elapsed	48408.21415401

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