alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

121
alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP_TMA
Si	-0.561752	0.152435	-0.308206
W	2.183655	2.472041	-0.094718
W	-2.863044	2.916016	-0.460936
W	-3.317205	-2.165198	-0.286808
W	1.744470	-2.621270	-0.391857
W	-0.288379	2.646819	2.277999
W	-0.971276	-2.395350	2.212035
W	-0.601868	-2.364480	-2.885685
W	-0.389965	2.715241	-2.833634
W	-3.023699	0.518126	-2.911553
W	2.035715	-0.169267	-2.772405
W	1.924625	0.014663	2.288667
W	-3.175522	0.234867	2.164427
O	0.448431	1.007319	0.680681
O	-1.399730	1.195633	-1.274555
O	-1.621642	-0.719605	0.610833
O	0.328401	-0.874960	-1.246715
O	0.774211	1.225489	-3.287734
O	-1.692473	1.371554	2.713452
O	-1.733964	-0.865034	-3.380080
O	0.408671	-1.129617	2.743023
O	-3.503360	1.559476	0.784138
O	2.322998	-1.286005	0.908877
O	-3.647850	-0.724169	-1.554364
O	2.590355	1.042706	-1.360670
O	-1.945354	-2.752973	-1.531061
O	0.889290	3.080576	-1.400185
O	0.290617	-2.981582	0.845631
O	-1.474064	3.256934	0.861387
O	1.003951	1.496737	3.197956
O	-1.859254	1.840517	-3.777791
O	-2.311791	-1.267391	3.083787
O	0.919743	-1.466669	-3.737019
O	2.969899	1.355541	1.321076
O	-4.176031	-1.083573	1.111526
O	2.777935	-1.667301	-1.760561
O	-3.818521	1.995215	-1.902735
O	-1.731766	3.736696	-1.831349
O	0.694274	-3.406908	-1.841913
O	1.222917	3.438504	1.305941
O	-2.423497	-3.163298	1.141033
O	3.525065	3.564089	-0.371628
O	-3.977256	4.229529	-0.152388
O	-4.627631	-3.264455	-0.654438
O	2.841644	-3.941072	-0.050657
O	-0.533739	3.868978	3.505108
O	-0.789428	-3.644201	3.423396
O	-1.001456	-3.530657	-4.126779
O	0.072753	3.907245	-4.027674
O	-4.231180	0.314317	-4.161659
O	3.302335	0.058619	-3.960770
O	3.069971	-0.422201	3.537204
O	-4.399173	0.650357	3.346424
N	6.957708	1.052895	0.329924
C	6.140577	0.012801	-0.391974
C	6.896997	2.353349	-0.429616
C	6.403047	1.253898	1.717316
C	8.389552	0.591770	0.423837
H	7.508587	3.090775	0.097715
H	5.854405	2.685405	-0.473055
H	7.288803	2.184914	-1.436602
H	6.983738	2.037338	2.212160
H	5.350170	1.543533	1.633272
H	6.494598	0.311156	2.264325
H	8.779394	0.459456	-0.589123
H	8.413744	-0.355662	0.969170
H	8.964324	1.353624	0.957790
H	5.111187	0.375549	-0.475493
H	6.574352	-0.139925	-1.384232
H	6.174317	-0.916703	0.183055
N	0.128317	0.128973	6.984524
C	-1.221057	0.346236	6.350698
C	1.042520	1.273610	6.627265
C	-0.025797	0.058320	8.482152
C	0.715300	-1.164009	6.479575
H	2.020084	1.090257	7.082023
H	0.608554	2.196796	7.022264
H	1.126918	1.327408	5.536383
H	0.961646	-0.097697	8.925097
H	-0.455981	1.001199	8.830897
H	-0.689222	-0.776802	8.723943
H	0.807554	-1.104878	5.390586
H	0.045505	-1.981213	6.761703
H	1.697456	-1.302511	6.939926
H	-1.631205	1.289291	6.723360
H	-1.095116	0.384659	5.263608
H	-1.872893	-0.486506	6.629982
N	-8.134728	-0.640473	1.270027
C	-9.625350	-0.706639	1.059654
C	-7.524043	0.292312	0.256045
C	-7.845782	-0.132691	2.659272
C	-7.539386	-2.015166	1.104793
H	-6.440236	0.308141	0.409637
H	-7.949441	1.289179	0.400119
H	-7.760936	-0.080613	-0.744474
H	-6.760796	-0.077522	2.794387
H	-8.294074	0.859237	2.765573
H	-8.285902	-0.827844	3.379541
H	-7.771761	-2.373954	0.098057
H	-7.980723	-2.676499	1.855446
H	-6.456049	-1.937548	1.242988
H	-10.038864	0.297961	1.183909
H	-9.816987	-1.076485	0.048712
H	-10.050476	-1.388013	1.801926
N	1.157160	-0.397470	-7.653537
C	0.940384	-0.374030	-9.144623
C	2.356729	0.448258	-7.310592
C	-0.063397	0.152084	-6.961082
C	1.394087	-1.816220	-7.201207
H	2.527240	0.397254	-6.230373
H	2.155741	1.477377	-7.621538
H	3.222860	0.052763	-7.848674
H	0.104117	0.123437	-5.879412
H	-0.220617	1.179849	-7.299897
H	-0.921829	-0.469906	-7.230226
H	2.303492	-2.185666	-7.683109
H	0.533667	-2.421256	-7.500775
H	1.502129	-1.821194	-6.111448
H	0.777389	0.661729	-9.455155
H	1.831112	-0.782381	-9.630252
H	0.064095	-0.985072	-9.378393

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-618.304246	eV
Kinetic Energy	637.939428	eV
Coulomb (Steric+OrbInt) Energy	-138.173969	eV
XC Energy	-668.368230	eV
Solvation	-5.816845	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-792.723857	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000053293
Orthogonalized Fragments:	0.00210353239027
SCF:	0.00408581471197

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
4.21362269	-0.87193477	3.84892705	3.946455

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
209.12727621	64.75550662	-86.63152435	-386.27527683	19.02907306	177.14800062

Timing

Factor
Cpu	63782.51037800
System	1917.30254300
Elapsed	67497.80312395

Input file

Report data

This HTML file

Title:	alpha-_SiW12O40__4-_PBE0_Acetonitrile_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327917
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C16H48N4O40SiW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
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:	2792.05567502
COSMO surface volume:	8312.89723264

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