/BP86/V V07O21-0H

Title:	/BP86/V V07O21-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94280
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O21V7
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

28
/BP86/V V07O21-0H
V	3.057100	2.385600	9.764000
V	4.375300	5.471800	9.994200
V	4.028200	7.531000	12.626000
O	4.868100	6.289500	8.627600
O	5.687800	4.790100	10.737900
O	1.656100	1.868400	9.025400
O	4.358200	1.620700	9.073900
O	3.520000	6.631400	11.120000
O	5.503500	8.264300	12.407500
O	4.105300	6.365600	14.022300
O	2.879600	8.695700	12.932200
O	3.166700	4.194700	9.507200
O	2.961500	2.037000	11.546300
V	2.203400	0.573800	15.896900
V	2.675600	3.726100	16.939700
V	4.449200	6.347000	15.810900
O	2.326500	4.027000	18.540800
O	1.382300	4.158800	15.998300
O	3.034300	-0.822200	16.251300
O	0.639100	0.439600	16.445800
O	4.168800	4.662700	16.452700
O	3.477300	7.443700	16.593500
O	3.053100	1.952700	16.744600
O	6.045100	6.739600	16.078100
V	3.402200	0.753000	12.765800
O	3.359400	-0.752300	12.060200
O	4.919100	1.034000	13.375600
O	2.147100	0.826000	14.092600

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	-147.2226	eV
Kinetic Energy	233.8752	eV
Coulomb (Steric+OrbInt) Energy	-51.7472	eV
XC Energy	-223.7393	eV
Solvation	-63.9704	eV
Total Bonding Energy	-252.8044	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044659
Orthogonalized Fragments:	0.00019440788313
SCF:	0.00010145037809

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
-118.60650035	-129.44242306	-451.44201885	484.37871464

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2308.92525811	-582.53877499	-1723.24712276	1949.71722427	-1931.90073682	-4258.64248238

Timing

Factor
Cpu	75.08
System	13.23
Elapsed	92.51

Report data

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