/B3LYP/Nb Nb08O25-3H

Title:	/B3LYP/Nb Nb08O25-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93918
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Nb8O25
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

36
/B3LYP/Nb Nb08O25-3H
O	-6.593900	-1.605100	-2.979500
Nb	-0.956700	-3.642800	-0.419000
O	-8.016200	-0.079900	-1.003800
Nb	-7.380400	-3.453100	-2.490900
O	-4.553100	-2.445200	1.340000
O	-2.963600	-4.106700	-0.526300
O	-8.208600	-1.014600	1.560700
O	-5.600100	1.041500	-2.222400
O	0.215500	-2.645900	-1.390300
O	-3.092000	-0.268100	2.472800
O	-0.707800	-5.364700	-1.523800
O	-7.758700	-4.140600	-4.114100
O	-1.829600	-1.693500	0.180100
O	-7.871000	-4.949200	-1.251300
O	-5.579900	-0.073800	0.657100
Nb	-3.641400	-0.526400	0.533000
Nb	-6.420000	-1.720300	1.942500
O	-4.320300	-1.504100	-1.160000
O	-8.290000	-6.125000	1.462600
Nb	-6.170700	-0.485600	-1.463800
O	-9.047300	-2.491800	-1.970500
H	-1.185700	-1.067200	-0.202600
H	-2.482600	0.494100	2.523200
O	-7.050900	-3.515800	2.327200
O	-9.297500	-3.432100	0.656900
Nb	-4.772200	-3.525800	-0.428600
O	-6.086200	-1.044500	3.574700
O	-2.887200	0.959400	-0.118400
H	0.072000	-5.264700	-2.101200
O	-10.752500	-0.914300	-0.060600
O	-0.204000	-4.086200	1.163000
O	-5.652600	-4.973200	0.452600
Nb	-7.703200	-4.600000	0.704200
O	-6.746700	-2.532400	-0.308500
Nb	-9.093100	-1.604700	-0.171900
O	-5.408100	-3.973800	-2.205700

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	-199.3104	eV
Kinetic Energy	357.4714	eV
Coulomb (Steric+OrbInt) Energy	-132.7820	eV
XC Energy	-344.3070	eV
Solvation	-65.1781	eV
Total Bonding Energy	-384.1061	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042437
Orthogonalized Fragments:	0.00026486156003
SCF:	0.00010978113037

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
194.01206816	85.99309822	7.32852106	212.34218317

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-889.41618224	-535.41562511	-60.21745829	315.03319287	-17.31355511	574.38298937

Timing

Factor
Cpu	411.04
System	21.67
Elapsed	437.85

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