beta-_SiW12O40__4-__BP86_Acetonitrile_TZP

Title:	beta-_SiW12O40__4-__BP86_Acetonitrile_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312942
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

53
beta-_SiW12O40__4-__BP86_Acetonitrile_TZP_no
Si	-0.000713	0.000000	-0.002711
W	1.086458	1.881917	-2.883899
W	-3.181675	1.695110	-0.069236
W	0.990560	-1.715911	3.020605
W	3.058394	-1.907458	-0.069573
W	0.122087	3.602005	-0.068090
W	0.990560	1.715911	3.020605
W	0.122087	-3.602005	-0.068090
W	-2.171180	0.000000	-2.884599
W	-3.181675	-1.695110	-0.069236
W	1.086458	-1.881917	-2.883899
W	3.058394	1.907458	-0.069573
W	-1.980839	0.000000	3.020621
O	0.778763	1.349610	-0.558673
O	-1.559435	0.000000	-0.558156
O	-0.000015	0.000000	1.651267
O	0.778763	-1.349610	-0.558673
O	-0.761257	-1.319566	-3.116369
O	0.151630	2.960220	1.773255
O	-1.686295	-2.920069	-0.265465
O	2.486528	1.614625	1.772210
O	-2.640674	1.347338	1.772367
O	3.369693	0.000000	-0.264864
O	-2.640674	-1.347338	1.772367
O	1.521807	0.000000	-3.116883
O	0.151630	-2.960220	1.773255
O	-0.761257	1.319566	-3.116369
O	2.486528	-1.614625	1.772210
O	-1.686295	2.920069	-0.265465
O	2.074629	3.593638	0.076804
O	-3.246137	-1.385753	-2.003738
O	-0.783035	1.356555	3.771447
O	0.423817	-3.505407	-2.003143
O	2.824427	2.118505	-2.003983
O	-0.783035	-1.356555	3.771447
O	2.824427	-2.118505	-2.003983
O	-4.150296	0.000000	0.076000
O	-3.246137	1.385753	-2.003738
O	2.074629	-3.593638	0.076804
O	0.423817	3.505407	-2.003143
O	1.566401	0.000000	3.770384
O	1.461318	2.530675	-4.465936
O	-4.506614	2.821398	0.136164
O	1.620781	-2.806436	4.236415
O	4.696235	-2.492703	0.132995
O	-0.189392	5.312744	0.138068
O	1.620781	2.806436	4.236415
O	-0.189392	-5.312744	0.138068
O	-2.917477	0.000000	-4.468059
O	-4.506614	-2.821398	0.136164
O	1.461318	-2.530675	-4.465936
O	4.696235	2.492703	0.132995
O	-3.239042	0.000000	4.237845

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

Solvation input

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:	1672.13221100
COSMO surface volume:	4636.33555428

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-399.923430	eV
Kinetic Energy	342.580985	eV
Coulomb (Steric+OrbInt) Energy	1.975067	eV
XC Energy	-386.211110	eV
Solvation	-18.031987	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-459.610485	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050696
Orthogonalized Fragments:	0.00154658506417
SCF:	0.00111736905850

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
0.00152553	-0.00000277	-0.13511722	0.135117

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.61987017	0.00002724	0.10580185	0.46711322	0.00010448	-1.08698339

Timing

Factor
Cpu	1455.92922900
System	29.02552200
Elapsed	1506.05707097

Input file

Report data

This HTML file

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