/B3LYP/Nb Nb08O25-2H

Title:	/B3LYP/Nb Nb08O25-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93919
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Nb8O25
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

35
/B3LYP/Nb Nb08O25-2H
O	-6.405400	-1.651500	-2.921000
Nb	-0.979900	-4.329400	-0.904600
O	-7.976100	-0.111900	-1.100400
Nb	-7.188600	-3.486200	-2.439800
O	-4.559500	-2.319400	1.479400
O	-2.878700	-4.193700	-0.277100
O	-8.278600	-0.974700	1.484300
O	-5.540100	1.047100	-2.228500
O	-0.397800	-2.605000	-1.289300
O	-3.347600	0.034800	2.653700
O	-0.866400	-5.374700	-2.414200
O	-7.460400	-4.224400	-4.069000
O	-1.786300	-1.201500	0.525600
O	-7.693400	-4.971700	-1.188900
O	-5.667900	-0.054300	0.658500
Nb	-3.569000	-0.354000	0.667500
Nb	-6.463600	-1.589700	1.954900
O	-4.199600	-1.436100	-1.012300
O	-8.208100	-6.071700	1.545300
Nb	-6.078400	-0.463600	-1.410200
O	-8.907500	-2.565200	-2.041000
H	-1.333900	-1.725600	-0.212100
H	-3.050500	0.960200	2.749600
O	-7.085300	-3.402800	2.368100
O	-9.255900	-3.438900	0.594900
Nb	-4.656200	-3.440100	-0.257400
O	-6.266300	-0.877800	3.597200
O	-3.193900	1.284100	0.045400
O	-5.212300	-3.952400	-2.041100
O	-10.737800	-0.974600	-0.258500
O	0.058300	-5.066800	0.426200
O	-5.562800	-4.877500	0.622600
Nb	-7.621800	-4.549500	0.767000
O	-6.681700	-2.526400	-0.270200
Nb	-9.054600	-1.626000	-0.266200

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	-194.8079	eV
Kinetic Energy	354.7195	eV
Coulomb (Steric+OrbInt) Energy	-112.7524	eV
XC Energy	-346.2289	eV
Solvation	-83.6872	eV
Total Bonding Energy	-382.7571	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042415
Orthogonalized Fragments:	0.00028025099385
SCF:	0.00010967534344

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
204.40444218	101.06507744	13.47827044	228.42283081

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-883.58737097	-547.06797228	-58.87846745	275.70133904	-58.25425865	607.88603193

Timing

Factor
Cpu	399.41
System	21.04
Elapsed	425.25

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