/B3LYP/V V10O28-0H

Title:	/B3LYP/V V10O28-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93953
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O28V10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/B3LYP/V V10O28-0H
O	5.077600	7.170600	10.870300
O	3.918700	4.809800	6.247100
V	4.672600	6.708100	6.355800
O	8.175200	4.712100	8.287400
O	6.298700	5.816800	6.652500
O	5.302700	8.201700	7.228300
O	4.748700	7.100100	4.770000
V	3.729400	4.130100	7.814000
V	5.723400	2.762200	9.906100
O	7.240100	2.148400	9.838400
O	3.693900	3.781600	9.891200
O	2.057900	4.998100	8.250600
O	5.263100	2.562800	11.664300
V	5.349100	8.087700	9.070000
V	2.447800	6.952900	8.577800
O	6.882600	7.006600	8.982400
O	5.943400	9.534200	9.547600
V	4.441500	5.584800	10.669900
O	2.598600	6.100700	10.407200
O	4.679500	1.373200	9.332700
V	1.522300	4.415600	10.112600
V	2.822100	1.627200	9.413900
O	3.093300	2.544400	7.613600
O	-0.004200	5.002800	10.196500
O	1.288500	2.708300	9.501400
O	2.868300	1.513300	11.255600
O	2.227800	0.180700	8.936300
V	6.648700	5.299300	8.371200
O	0.931000	7.566700	8.645600
O	4.477100	5.933300	8.592800
O	5.572400	3.614300	8.076600
O	3.491500	8.341800	9.151200
V	3.498500	3.006900	12.128100
O	4.252200	4.905400	12.237000
O	1.872400	3.898100	11.831300
O	3.422300	2.614900	13.713900
O	6.113100	4.716900	10.233300
O	2.908000	7.152100	6.819600

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	-257.3274	eV
Kinetic Energy	374.4117	eV
Coulomb (Steric+OrbInt) Energy	-93.9534	eV
XC Energy	-372.2993	eV
Solvation	-48.8761	eV
Total Bonding Energy	-398.0446	eV

Fit Test

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


Sum-of-Fragments:	0.00000000059356
Orthogonalized Fragments:	0.00030762042810
SCF:	0.00013402311472

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
-117.74165946	-139.98798421	-266.34668800	323.11034076

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
821.86326856	-658.75454626	-1188.53064968	546.26561565	-1380.91179290	-1368.12888420

Timing

Factor
Cpu	557.38
System	27.41
Elapsed	592.21

Report data

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