/B3LYP/Nb Nb24O72-09H

Title:	/B3LYP/Nb Nb24O72-09H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93907
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H9Nb24O72
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

105
/B3LYP/Nb Nb24O72-09H
O	5.162200	9.253000	-1.683000
O	4.850800	-5.778400	-0.687800
O	-8.128000	-0.066000	-0.837800
O	2.613400	-3.293000	4.924400
O	0.493100	8.222600	0.162000
Nb	-2.619400	2.930300	-1.231200
O	1.057200	-2.059700	3.056000
O	7.832900	-6.022200	-1.142700
O	5.246700	-8.524100	3.624900
O	3.960600	-5.831200	4.099400
Nb	3.354900	-5.440200	0.457200
Nb	3.843000	-3.927200	3.746900
O	1.684400	6.556800	2.261600
Nb	1.966900	-2.670000	1.425000
O	5.557300	-3.470900	4.453100
Nb	-3.673200	-0.535200	0.235400
Nb	-6.198000	-1.771600	1.884400
O	-4.409300	-1.369000	-1.455000
O	-8.026100	-6.202800	1.423200
Nb	-6.374100	-0.433500	-1.526400
O	6.290800	-3.477000	-0.367800
O	6.390900	-7.060900	1.261300
Nb	1.316100	3.543800	-0.145800
Nb	5.260700	-2.569800	0.947500
Nb	5.218700	-6.893400	2.889500
Nb	-4.827000	-3.454900	-0.803900
O	-5.700000	-1.149100	3.483500
O	-0.702900	10.337000	-1.638100
H	0.615800	-5.352600	-1.091500
O	-10.733500	-0.988000	0.403400
O	7.932700	-4.719600	1.536800
O	-5.530800	-4.922100	0.154000
Nb	-7.550700	-4.649400	0.674900
Nb	3.910500	0.818800	0.521800
Nb	-9.096000	-1.632600	0.079800
O	-1.063900	7.284300	-1.890300
Nb	6.721200	-5.468600	0.146000
Nb	-1.229700	-3.792600	-0.237800
Nb	-7.670900	-3.374400	-2.512200
Nb	1.656300	6.720000	0.483200
Nb	-0.204400	5.636200	-2.212900
Nb	7.146300	-4.073400	3.246600
O	3.407400	-3.329800	0.075700
O	1.716800	7.402600	-6.194500
O	8.571000	-3.609400	4.225500
O	1.638400	6.667300	-1.956000
O	5.046200	1.997300	-0.508700
Nb	0.321600	8.878500	-1.778400
Nb	3.177300	4.926600	-2.379600
Nb	3.699500	8.231400	-1.803400
Nb	1.721300	7.180100	-4.418700
O	2.255300	-4.452100	2.131600
H	4.701600	2.533100	-1.313600
O	-9.140700	-3.492800	0.833600
O	-1.453500	-4.667500	1.275600
O	-5.622200	-3.849700	-2.480900
O	-6.924800	-1.491700	-3.014800
O	-8.015100	-1.086500	1.703300
O	2.313700	-0.635600	0.647600
O	-2.841400	-0.301000	2.057200
O	-3.745500	2.464000	-2.724500
O	0.532100	8.620000	-3.747700
O	-6.729500	-3.592100	2.234300
O	-5.880300	1.149000	-2.272500
O	0.178200	5.313700	-0.089200
O	-8.228800	-4.007100	-4.092200
H	-4.626200	1.942700	-2.540000
O	0.791900	3.347600	1.792200
O	3.783300	-2.260300	2.446200
O	-1.857600	-1.714300	-0.272100
O	5.084600	-4.555100	1.858500
O	-2.866900	1.046200	-0.422700
O	-1.661100	4.350600	-2.204900
O	2.818000	5.411300	-4.183900
O	2.172200	9.531800	-1.652900
O	1.261200	3.954100	-2.125200
O	-0.603900	2.469500	-0.602800
O	6.661500	-2.324500	2.203000
O	0.112700	5.863200	-4.068500
O	-7.926300	-4.902800	-1.269000
O	-5.516000	-0.033700	0.560400
O	2.291900	1.906700	-0.121000
O	3.311300	8.144300	-3.783900
O	4.209500	3.437300	-2.489400
O	6.737100	-5.925300	3.786700
O	3.308400	7.686000	0.105200
O	4.441900	6.330200	-2.003700
O	2.769800	4.813300	-0.108100
O	1.921900	-5.920200	-0.550800
O	-6.695600	-2.460900	-0.399000
O	3.625700	-6.965800	1.607900
O	-4.369600	-2.380900	1.009900
O	-2.982400	-3.979600	-1.124800
O	0.465100	-2.733500	0.268800
O	5.026700	-0.789700	0.214900
O	-9.237300	-2.451600	-1.755300
H	-1.100500	-1.282100	0.172400
O	4.195300	1.295300	2.194900
O	-3.566400	3.829300	-0.041300
O	-0.243700	-4.907200	-1.465300
H	-0.697500	1.722000	0.019200
H	1.567300	-0.328600	0.098600
H	-2.354400	0.543900	2.117100
H	1.185200	2.536300	2.172200
H	1.543200	-2.374400	3.878300

MOLECULAR INFO

Charge:	-15
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	-607.6792	eV
Kinetic Energy	1033.8269	eV
Coulomb (Steric+OrbInt) Energy	-370.7370	eV
XC Energy	-971.3449	eV
Solvation	-189.4939	eV
Total Bonding Energy	-1105.4281	eV

Fit Test

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


Sum-of-Fragments:	0.00000000124391
Orthogonalized Fragments:	0.00089979683586
SCF:	0.00033412512340

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
3.27784246	6.66065843	-0.46567737	7.43810979

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-649.48695014	-133.35915249	-246.87778227	-599.43041643	575.12808536	1248.91736657

Timing

Factor
Cpu	3927.19
System	106.93
Elapsed	4066.69

Report data

This HTML file

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