/B3LYP/Nb Nb08O25-4H

Title:	/B3LYP/Nb Nb08O25-4H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93917
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H4Nb8O25
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

37
/B3LYP/Nb Nb08O25-4H
O	-6.613200	-1.555600	-3.037200
Nb	-0.911100	-3.724800	-0.396600
O	-8.017500	-0.078500	-0.987800
Nb	-7.379400	-3.433700	-2.537300
O	-4.537200	-2.341100	1.292000
O	-2.930500	-3.945000	-0.558500
O	-8.173700	-1.075300	1.590800
O	-5.681900	1.112500	-2.255600
O	0.116900	-2.761000	-1.541600
O	-3.135100	-0.247600	2.439900
O	-0.563500	-5.607400	-1.051300
O	-7.763900	-4.107200	-4.155900
O	-1.672200	-1.549500	0.120200
O	-7.803300	-4.952700	-1.310800
O	-5.609900	-0.027000	0.682400
Nb	-3.426600	-0.564100	0.471500
Nb	-6.407200	-1.809800	1.998500
O	-4.329900	-1.371600	-1.157400
O	-8.225600	-6.198800	1.361200
Nb	-6.198600	-0.446900	-1.541900
O	-9.024200	-2.496100	-1.969300
H	-1.038800	-1.056900	-0.439600
H	-2.736200	0.635600	2.569100
O	-6.999400	-3.604800	2.315700
O	-9.237100	-3.485600	0.633700
Nb	-4.782200	-3.471800	-0.482100
O	-6.091300	-1.150600	3.633500
O	-3.012200	1.065900	-0.083700
H	-0.595500	-5.684000	-2.024300
O	-10.717500	-0.964200	-0.012900
O	-0.160300	-3.853200	1.235600
O	-5.583800	-4.947600	0.394400
Nb	-7.660800	-4.653700	0.648000
O	-6.701900	-2.500800	-0.330200
Nb	-9.056300	-1.627500	-0.150700
O	-5.373500	-3.889400	-2.263600
H	-5.851100	0.870800	0.981200

MOLECULAR INFO

Charge:	-6
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	-201.8414	eV
Kinetic Energy	358.6711	eV
Coulomb (Steric+OrbInt) Energy	-151.7574	eV
XC Energy	-341.1944	eV
Solvation	-48.1500	eV
Total Bonding Energy	-384.2722	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042461
Orthogonalized Fragments:	0.00031092159715
SCF:	0.00012170720545

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
167.73644284	78.44992313	7.14912845	185.31328807

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-787.02489731	-489.79344116	-66.45141334	280.19320557	-3.49492677	506.83169174

Timing

Factor
Cpu	416.42
System	21.27
Elapsed	442.53

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