/B3LYP/V V01O04-2H

Title:	/B3LYP/V V01O04-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93990
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O4V
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

7
/B3LYP/V V01O04-2H
V	0.196100	1.244700	2.780000
O	1.242100	-0.271000	2.580200
O	-0.582100	1.585500	1.364600
O	1.250200	2.681400	3.287100
O	-0.873500	0.954500	4.007600
H	1.550100	3.197000	2.511800
H	1.535300	-0.384300	1.654000

MOLECULAR INFO

Charge:	-1
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	-27.7805	eV
Kinetic Energy	54.3074	eV
Coulomb (Steric+OrbInt) Energy	-27.5240	eV
XC Energy	-56.6609	eV
Solvation	-2.9521	eV
Total Bonding Energy	-60.6101	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007134
Orthogonalized Fragments:	0.00002354541864
SCF:	0.00002443935163

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
2.84476804	-5.26038918	-16.43695732	17.49108246

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
22.89066936	5.30138313	3.23776102	18.43865459	-19.15825147	-41.32932395

Timing

Factor
Cpu	7.43
System	1.90
Elapsed	9.78

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