/B3LYP/V V09O27-1H

Title:	/B3LYP/V V09O27-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93954
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO27V9
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

37
/B3LYP/V V09O27-1H
V	3.642100	1.897700	10.301600
V	5.587100	4.590400	10.392000
V	5.379400	9.846500	14.609300
O	4.636000	5.922000	9.595100
O	6.529700	3.845900	9.245400
O	2.833500	2.392000	8.937700
O	4.801300	0.792200	9.882700
O	6.550200	5.182200	11.598800
O	6.542600	10.399700	13.564400
O	5.856900	8.139200	15.115100
O	5.316100	10.839800	15.942000
O	4.411900	3.362800	11.133000
O	2.424700	1.145800	11.427400
V	1.853300	1.666100	15.669400
V	2.881300	4.699200	14.521200
V	5.025700	6.869000	16.090900
O	1.571100	5.474400	15.093500
O	2.663500	4.596700	12.750800
O	2.625400	0.714100	16.784500
O	0.449800	2.252800	16.321500
O	4.366800	5.540700	14.958600
O	3.798700	7.519400	16.985100
O	2.982400	3.068600	15.220900
O	6.136100	6.163700	17.105500
V	2.521800	0.040800	12.877900
O	1.970900	-1.471400	12.455500
O	4.073600	-0.067800	13.441000
O	1.421700	0.718000	14.179400
V	3.238100	9.730800	12.052100
O	1.590600	9.493400	12.033200
O	3.591200	11.151800	11.268000
O	3.751700	9.847400	13.811200
V	4.661400	7.751000	9.634900
O	6.200500	8.309200	9.345400
O	4.070800	8.334200	11.252100
O	3.645500	8.288400	8.432900
H	3.378000	4.120700	12.209100

MOLECULAR INFO

Charge:	-8
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	-199.1586	eV
Kinetic Energy	360.2782	eV
Coulomb (Steric+OrbInt) Energy	-110.0510	eV
XC Energy	-365.4270	eV
Solvation	-76.2989	eV
Total Bonding Energy	-390.6573	eV

Fit Test

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


Sum-of-Fragments:	0.00000000054755
Orthogonalized Fragments:	0.00026251614456
SCF:	0.00014547614134

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
-152.96119817	-207.20791678	-490.89410945	554.35482826

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2536.99790725	-1029.94090186	-2135.54335920	1453.14491268	-2950.53437254	-3990.14281993

Timing

Factor
Cpu	354.09
System	25.07
Elapsed	384.88

Report data

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