/B3LYP/V V09O27-0H

Title:	/B3LYP/V V09O27-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93955
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O27V9
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

36
/B3LYP/V V09O27-0H
V	4.256000	1.850200	9.785200
V	5.796100	4.772300	9.145200
V	5.687300	8.872000	14.373900
O	4.354000	5.871500	8.914300
O	6.382400	4.305400	7.660100
O	3.304700	2.111000	8.448400
O	5.239900	0.535700	9.525100
O	6.989100	5.557000	9.990200
O	6.938300	8.523800	13.341300
O	5.319200	7.362400	15.333800
O	6.128600	10.117800	15.384500
O	5.288600	3.317800	10.128800
O	3.157500	1.561500	11.212400
V	1.509000	1.414900	15.618200
V	2.119000	4.628500	16.429500
V	4.457200	7.044800	16.914400
O	1.002400	5.008900	17.601300
O	1.584800	5.174000	14.956600
O	1.998200	0.026200	16.390900
O	-0.135700	1.597400	15.779800
O	3.739200	5.370600	16.844100
O	3.275400	8.178300	17.175600
O	2.375500	2.820900	16.392300
O	5.560900	7.086300	18.161500
V	3.284000	0.708200	12.824700
O	3.146600	-0.934600	12.604700
O	4.733700	1.050100	13.556600
O	1.889000	1.308900	13.836700
V	3.899400	9.757100	11.673500
O	2.336900	10.316400	11.541500
O	4.945300	10.934600	11.143800
O	4.201000	9.364200	13.431100
V	4.097100	7.677900	8.947500
O	5.281800	8.461500	8.085100
O	4.088600	8.244100	10.678000
O	2.617400	7.995500	8.254200

MOLECULAR INFO

Charge:	-9
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	-194.0507	eV
Kinetic Energy	359.0631	eV
Coulomb (Steric+OrbInt) Energy	-92.2927	eV
XC Energy	-367.9133	eV
Solvation	-95.0388	eV
Total Bonding Energy	-390.2324	eV

Fit Test

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


Sum-of-Fragments:	0.00000000054713
Orthogonalized Fragments:	0.00025603386043
SCF:	0.00014051333424

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
-170.13725230	-228.80214519	-552.72727759	621.93612988

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2853.57220689	-1113.97292988	-2311.61884069	1796.50924816	-3245.52235246	-4650.08145505

Timing

Factor
Cpu	352.77
System	9.60
Elapsed	367.42

Report data

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