/BP86/V V10O28-1H

Title:	/BP86/V V10O28-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94273
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO28V10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

39
/BP86/V V10O28-1H
O	5.126600	7.164900	10.819000
O	3.912100	4.842300	6.234000
V	4.583300	6.740300	6.337000
O	8.092700	4.489000	8.348300
O	6.325600	5.826000	6.600700
O	5.290100	8.195500	7.215300
O	4.656800	7.138500	4.761900
V	3.745700	4.082100	7.776700
V	5.706400	2.759600	9.861000
O	7.274200	2.249600	9.702300
O	3.723200	3.815500	9.849900
O	2.090800	5.031000	8.243300
O	5.281200	2.546200	11.614700
V	5.286700	8.117100	9.062700
V	2.387500	6.926800	8.610700
O	6.939200	7.001800	8.920100
O	5.902100	9.548900	9.527300
V	4.507400	5.553700	10.686000
O	2.659400	6.117200	10.381100
O	4.668400	1.375000	9.303700
V	1.553900	4.419000	10.121300
V	2.808300	1.613100	9.401800
O	3.054800	2.535800	7.573800
O	0.043400	5.027500	10.214300
O	1.304600	2.726000	9.500100
O	2.876100	1.516600	11.238900
O	2.205500	0.174800	8.939000
V	6.547600	5.433200	8.284000
O	0.893700	7.553000	8.690700
O	4.627800	5.930700	8.533600
O	5.529700	3.587300	8.031500
O	3.480400	8.340100	9.136500
V	3.527100	2.986100	12.125200
O	4.294900	4.905200	12.246900
O	1.922300	3.906200	11.829000
O	3.466300	2.581400	13.699700
O	6.109400	4.698900	10.217200
O	2.879200	7.179700	6.844200
H	7.988500	3.608900	8.815500

MOLECULAR INFO

Charge:	-5
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	-254.7646	eV
Kinetic Energy	315.1181	eV
Coulomb (Steric+OrbInt) Energy	-71.9211	eV
XC Energy	-285.1174	eV
Solvation	-33.8564	eV
Total Bonding Energy	-330.5413	eV

Fit Test

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


Sum-of-Fragments:	0.00000000062288
Orthogonalized Fragments:	0.00033130400071
SCF:	0.00013769436125

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
-94.68546294	-116.44633303	-222.54124594	268.42073600

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
719.65462454	-533.90489520	-959.17105722	445.16251965	-1150.74767204	-1164.81714420

Timing

Factor
Cpu	197.85
System	15.52
Elapsed	221.17

Report data

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