/BP86/V V06O19-1H

Title:	/BP86/V V06O19-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94282
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO19V6
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

26
/BP86/V V06O19-1H
O	0.026200	0.064200	0.000000
V	-0.831600	-1.374900	1.556900
O	-1.555500	-2.308800	2.746400
V	-1.906100	1.174800	-0.000100
O	-3.211800	2.237300	0.000000
V	0.741700	1.325800	1.721500
O	1.516300	2.288900	2.862700
V	1.945200	-1.074500	-0.000100
O	3.255900	-2.129300	0.000300
V	-0.831700	-1.374900	-1.557000
O	-1.555500	-2.308800	-2.746400
V	0.741900	1.325500	-1.721600
O	1.516100	2.289000	-2.862500
O	-2.257800	0.041100	-1.340900
O	-0.715700	2.230100	1.310600
O	-0.716000	2.229400	-1.310500
O	-2.257200	0.041300	1.340900
O	2.308400	0.072700	1.338700
O	1.664100	2.236800	0.000000
O	-0.009700	0.015900	2.692200
O	0.769400	-2.108700	-1.312800
O	2.308700	0.072700	-1.339100
O	0.769500	-2.108700	1.312700
O	-0.009700	0.015800	-2.692400
O	-1.549400	-2.121600	0.000000
H	2.430700	1.619500	0.000400

MOLECULAR INFO

Charge:	-7
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-148.3454	eV
Kinetic Energy	205.0811	eV
Coulomb (Steric+OrbInt) Energy	2.6345	eV
XC Energy	-210.3371	eV
Solvation	-75.9242	eV
Total Bonding Energy	-226.8910	eV

Fit Test

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


Sum-of-Fragments:	0.00000000039746
Orthogonalized Fragments:	0.00018964012181
SCF:	0.00008766315125

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
0.66122920	-1.47571928	-0.00253979	1.61708933

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.96183806	2.61088521	-0.00361061	-0.69534265	-0.00344048	-3.26649541

Timing

Factor
Cpu	75.29
System	8.98
Elapsed	88.15

Report data

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