_W6O19__2-_BP86_Acetonitrile_TZP_no

Title:	_W6O19__2-_BP86_Acetonitrile_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312918
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O19W6
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	O(H)

ATOM INFO

Atomic coordinates [Å] (optimized)

25
_W6O19__2-_BP86_Acetonitrile_TZP_no
O	0.000000	0.000000	0.000000
W	2.377806	0.000000	0.000000
W	0.000000	2.377806	0.000000
W	-2.377806	0.000000	0.000000
W	0.000000	-2.377806	0.000000
W	0.000000	0.000000	2.377806
W	0.000000	0.000000	-2.377806
O	1.907544	1.907544	0.000000
O	-1.907544	1.907544	0.000000
O	-1.907544	-1.907544	0.000000
O	1.907544	-1.907544	0.000000
O	0.000000	1.907544	1.907544
O	0.000000	-1.907544	1.907544
O	0.000000	-1.907544	-1.907544
O	0.000000	1.907544	-1.907544
O	-1.907544	0.000000	1.907544
O	1.907544	0.000000	1.907544
O	1.907544	0.000000	-1.907544
O	-1.907544	0.000000	-1.907544
O	4.124714	0.000000	0.000000
O	-4.124714	0.000000	0.000000
O	0.000000	0.000000	4.124714
O	0.000000	0.000000	-4.124714
O	0.000000	4.124714	0.000000
O	0.000000	-4.124714	0.000000

MOLECULAR INFO

Charge:	-2
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:	968.47028194
COSMO surface volume:	2188.76640767

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-188.875770	eV
Kinetic Energy	165.064876	eV
Coulomb (Steric+OrbInt) Energy	-7.766472	eV
XC Energy	-180.688032	eV
Solvation	-5.767048	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-218.032437	eV

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
-0.00000000	-0.00000000	0.00000000	0.000000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-0.00000000	-0.00000000	-0.00000000	-0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	351.64313400
System	6.31811500
Elapsed	365.70589805

Input file

Report data

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