/B3LYP/V V06O19-1H

Title:	/B3LYP/V V06O19-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93961
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO19V6
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

26
/B3LYP/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	-152.5694	eV
Kinetic Energy	246.4987	eV
Coulomb (Steric+OrbInt) Energy	-22.7903	eV
XC Energy	-266.9713	eV
Solvation	-75.9389	eV
Total Bonding Energy	-271.7713	eV

Fit Test

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


Sum-of-Fragments:	0.00000000037898
Orthogonalized Fragments:	0.00019211884670
SCF:	0.00009150212507

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
0.74862221	-1.46291460	-0.00263874	1.64333846

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
4.12744186	2.76292746	-0.00380483	-0.73677457	-0.00347345	-3.39066729

Timing

Factor
Cpu	158.58
System	12.56
Elapsed	174.45

Report data

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