/B3LYP/V V07O21-1H

Title:	/B3LYP/V V07O21-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93958
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO21V7
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

29
/B3LYP/V V07O21-1H
V	3.518200	2.113500	9.523800
V	4.136200	5.396800	9.749100
V	3.543000	6.604600	12.848100
O	3.953700	6.611900	8.628100
O	5.741900	5.196500	10.091900
O	2.553000	1.231700	8.502300
O	5.070200	1.551500	9.446600
O	3.188500	5.800900	11.256000
O	4.575600	7.882500	12.631900
O	4.302300	5.344900	13.978300
O	2.104100	7.153100	13.462700
O	3.426800	3.859500	9.038000
O	2.858400	1.951500	11.251700
V	1.689000	1.075100	15.673800
V	2.768600	3.712900	17.413200
V	5.014700	5.556200	15.665500
O	2.734800	3.873200	19.069300
O	1.543500	4.597800	16.744800
O	2.064600	-0.534100	15.755000
O	0.051100	1.269500	15.817900
O	4.389500	4.263100	16.791900
O	4.658000	7.059400	16.258600
O	2.578600	1.929800	16.999200
O	6.664400	5.376900	15.578600
V	3.537400	1.659300	12.866100
O	4.245300	0.193700	12.921800
O	4.816900	2.838700	13.264400
O	2.207700	1.771300	14.019900
H	4.541800	3.798400	13.465100

MOLECULAR INFO

Charge:	-6
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	-155.9656	eV
Kinetic Energy	280.7011	eV
Coulomb (Steric+OrbInt) Energy	-97.8124	eV
XC Energy	-283.7163	eV
Solvation	-47.3983	eV
Total Bonding Energy	-304.1915	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042604
Orthogonalized Fragments:	0.00023345136425
SCF:	0.00011822443379

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
-101.83421535	-114.76546972	-387.70045855	416.95679154

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1971.47511715	-505.21712365	-1477.05621610	1733.24782500	-1717.43684578	-3704.72294215

Timing

Factor
Cpu	195.32
System	17.09
Elapsed	216.12

Report data

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