/B3LYP/Nb Nb24O72-10H

ATOM INFO

Atomic coordinates [Å]

106
/B3LYP/Nb Nb24O72-10H
O	5.101400	9.204900	-1.108700
O	4.683300	-5.519700	-0.699900
O	-7.183100	0.146700	0.165600
O	1.817400	-3.801200	4.910900
O	0.122800	8.370800	-0.169700
Nb	-2.671800	2.954700	-1.992000
O	0.356400	-2.472400	3.013100
O	7.723900	-5.487500	-0.907900
O	4.992100	-8.658100	3.355100
O	3.434400	-6.134300	3.937000
Nb	3.148800	-5.390500	0.396400
Nb	3.151200	-4.216900	3.760300
O	0.832700	6.812700	2.210900
Nb	1.381600	-2.822300	1.388400
O	4.790700	-3.727900	4.638100
Nb	-2.849800	-0.617300	-1.109800
Nb	-4.250200	-1.759800	1.601800
O	-4.362200	-1.446200	-2.181600
O	-6.415300	-5.992500	2.262400
Nb	-6.043900	-0.315800	-1.306400
O	5.902800	-3.176900	-0.042700
O	6.164700	-6.877600	1.239000
Nb	0.786100	3.661100	-0.059100
Nb	4.697800	-2.458900	1.252400
Nb	4.894500	-6.966900	2.792700
Nb	-4.673800	-3.459400	-1.390900
O	-2.899000	-1.086200	2.568100
O	-0.617500	10.419700	-2.277400
H	0.991600	-5.429200	-1.314800
O	-8.824900	-0.554700	2.616200
O	7.483700	-4.477400	1.888600
O	-4.785500	-4.892000	-0.112800
Nb	-6.257700	-4.473500	1.339700
Nb	3.125200	0.856800	1.081300
Nb	-7.644000	-1.330500	1.527600
O	-1.040300	7.366800	-2.432000
Nb	6.474300	-5.152300	0.324600
Nb	-1.440600	-3.901300	-1.042800
Nb	-7.928300	-3.150100	-1.385000
Nb	1.155300	6.867700	0.455800
Nb	-0.184200	5.692600	-2.486800
Nb	6.529000	-4.055100	3.590600
O	2.974800	-3.258800	0.145900
O	2.544700	7.136800	-6.092200
O	7.819800	-3.586200	4.727300
O	1.583400	6.688600	-1.928200
O	4.445200	2.162000	0.528800
Nb	0.362400	8.930800	-2.137700
Nb	3.132500	4.880800	-1.914500
Nb	3.657300	8.212400	-1.461000
Nb	2.188700	7.022300	-4.343200
O	1.796000	-4.660300	1.994000
H	4.338700	2.619500	-0.382300
O	-7.451200	-3.193700	2.238400
O	-2.093700	-5.270900	0.184800
O	-6.165300	-3.846600	-2.447500
O	-7.330500	-1.374000	-2.256200
O	-5.846200	-0.915700	2.344900
O	1.583800	-0.728000	0.820800
O	-1.417800	-0.081200	0.243000
O	-4.038600	2.802100	-3.400500
O	0.944200	8.540100	-4.002200
O	-4.665100	-3.515400	2.255900
O	-5.895500	1.184300	-2.295200
O	-0.257900	5.452200	-0.317700
O	-9.269800	-3.707100	-2.424200
H	-4.801400	2.231600	-3.062800
O	-0.073500	3.652900	1.758500
O	3.116000	-2.445900	2.634000
O	-1.366000	-1.910400	-2.023000
O	4.579500	-4.585800	1.886400
O	-2.513500	0.897300	-2.154100
O	-1.720100	4.471500	-2.715000
O	3.144900	5.266000	-3.787500
O	2.170200	9.549900	-1.675800
O	1.171900	3.992300	-2.033600
O	-0.862800	2.523400	-0.875000
O	5.976400	-2.279600	2.640100
O	0.480100	5.786100	-4.255800
O	-7.571700	-4.666000	-0.153200
O	-4.286500	-0.090500	0.072100
O	1.666400	1.991600	0.291000
O	3.651000	8.005200	-3.464000
O	4.128500	3.373800	-1.749900
O	6.237100	-5.989600	3.891500
O	2.872700	7.779100	0.359600
O	4.345800	6.286400	-1.396600
O	2.277800	4.903000	0.177300
O	1.772200	-5.875200	-0.841500
O	-5.869700	-2.377900	-0.086100
O	3.390600	-7.012600	1.342300
O	-3.110700	-2.490400	-0.039300
O	-3.033300	-4.053100	-2.242800
O	-0.057400	-3.059700	0.188900
O	4.342200	-0.669100	0.657100
O	-8.773400	-2.120600	0.039200
H	-0.485000	-1.526600	-1.834900
O	3.107700	1.074000	2.827300
O	-3.645300	3.426900	-0.604500
O	-0.255400	-4.800300	-2.043400
H	-0.979000	1.672400	-0.372400
H	0.697700	-0.378000	0.554900
H	-1.655500	-0.417100	1.147200
H	0.131400	2.820800	2.229600
H	0.800700	-2.812100	3.845700
H	-3.084800	-5.172900	0.320500

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-615.2229	eV
Kinetic Energy	1033.3461	eV
Coulomb (Steric+OrbInt) Energy	-386.7639	eV
XC Energy	-969.6510	eV
Solvation	-168.0320	eV
Total Bonding Energy	-1106.3237	eV

Fit Test

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


Sum-of-Fragments:	0.00000000124492
Orthogonalized Fragments:	0.00079341588745
SCF:	0.00032413048088

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
-10.12487264	-11.96593497	-8.72364111	17.93874466

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-338.38703857	-96.28699668	-157.23150552	-711.63810759	587.10535694	1050.02514617

Timing

Factor
Cpu	4346.15
System	110.35
Elapsed	4489.31

Report data

This HTML file

Title:	/B3LYP/Nb Nb24O72-10H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93906
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H10Nb24O72
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

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

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Charge:	-14
Multiplicity:	1