/B3LYP/Mo Mo18O65-17H

Title:	/B3LYP/Mo Mo18O65-17H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94056
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H17Mo18O65
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

100
/B3LYP/Mo Mo18O65-17H
O	-7.355200	4.002200	2.865500
O	-4.349000	8.556400	1.694700
H	-2.867700	8.689100	-4.942700
H	-2.574500	3.176000	6.201700
O	-4.247500	-0.278800	2.392600
O	-6.328000	6.962600	2.969000
O	-6.516000	7.003000	-2.645600
O	-5.307800	-2.478500	-0.361800
O	-3.378500	10.911300	0.065400
O	-2.614300	-1.083800	-2.584000
O	-7.368500	3.854500	-2.736200
O	-4.942300	4.842100	-1.701700
O	-2.300100	3.817200	-6.520100
O	-3.446400	6.143600	0.124200
O	0.325900	6.822200	4.044400
O	-1.627300	8.560200	2.554400
O	-4.822000	2.815900	0.018100
O	-4.294800	0.341000	-4.138100
O	-4.508500	8.599700	-1.491300
O	-3.263700	-1.302800	0.208900
O	-2.163500	1.242200	-1.735400
O	-3.492900	6.254000	2.938700
O	-6.804500	1.289800	-1.604600
O	-2.754600	2.647600	4.129400
O	0.089600	2.389600	-6.488700
O	-4.663100	2.668900	-2.699800
O	-4.849000	0.803300	4.948700
O	-1.867600	9.044400	-0.230100
O	-4.719700	4.562700	4.724000
O	-0.218900	2.814300	3.142100
O	-6.002300	6.780400	0.148700
O	-7.105200	3.632800	0.030900
O	-2.547500	-3.632400	-1.352800
O	0.857000	4.245700	5.284600
H	-3.089200	3.331300	-6.207000
O	-4.868500	-2.662400	-2.841400
O	-1.521700	11.494600	-1.948300
O	-4.194900	10.991700	-2.679300
O	-1.526700	0.346800	-4.688600
O	-2.433100	3.935200	-1.392500
O	-4.777200	4.699000	-4.619100
O	-3.576000	6.422700	-2.780200
O	-1.784400	4.917500	4.033200
O	-2.095400	8.955600	-2.891200
O	-1.661900	3.461600	6.407700
O	-2.174900	7.642700	4.938200
O	-0.952300	6.272200	1.635300
O	-4.944200	4.746300	1.799500
O	0.040000	7.006600	-4.079500
O	-1.110700	7.039200	-1.590500
O	-2.507300	7.781700	-5.028500
O	-1.952500	5.218200	-3.971500
O	0.164700	5.200400	-5.816300
O	-0.000200	3.191900	-3.838600
O	-2.653600	2.857500	-4.088800
O	-2.459100	3.807800	1.407200
O	-3.359500	10.888200	2.733700
Mo	-3.691800	4.237000	3.387500
H	-2.077200	2.223100	-1.613100
Mo	-2.168000	9.958800	1.496300
Mo	-4.844700	-1.804200	1.330400
Mo	-4.991000	6.920700	1.847300
Mo	-6.290400	3.015100	1.634800
Mo	-3.536900	0.808200	3.799900
Mo	-0.421100	3.142100	4.879100
O	1.206000	0.509200	8.223000
O	-4.693500	2.574200	2.707500
O	-2.326900	-0.161400	4.581800
Mo	-1.290400	6.698200	3.483700
Mo	-1.683500	7.120000	-3.381100
O	-6.942400	1.410100	1.771700
Mo	-0.707100	3.727200	-5.342500
O	0.199500	1.468800	5.530500
O	-1.602500	0.210500	7.763500
Mo	-2.745700	0.941200	-3.594000
O	-0.830700	11.045000	1.574800
O	-6.659300	-1.348300	1.797800
Mo	-6.169700	2.889100	-1.603900
Mo	-5.159200	6.954700	-1.558000
Mo	-3.447900	4.306500	0.035500
Mo	-3.517500	-2.195100	-1.495300
Mo	-2.733700	10.315700	-1.596600
Mo	-3.705300	4.434100	-3.305300
H	-7.095700	4.954100	2.970100
H	-2.202100	1.092000	1.135300
H	-1.276300	1.774300	2.249600
H	-1.726700	6.426600	1.037100
O	0.279000	-1.481900	6.374100
H	0.680800	1.793900	-5.983100
H	-7.201200	4.828200	-2.779000
H	-4.273900	10.540800	2.648000
H	-6.854800	-0.373400	1.781100
O	-1.831200	0.967800	2.031400
H	-3.059800	7.990800	4.702500
H	-5.719100	-2.826800	-2.381100
H	-4.968100	10.386800	-2.633900
Mo	-0.015200	0.159300	6.982500
O	-4.451500	-3.208500	2.261800
H	-1.401700	7.789800	-0.935000
H	0.196100	6.306900	-4.842100

MOLECULAR INFO

Charge:	-5
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	-540.0833	eV
Kinetic Energy	772.8792	eV
Coulomb (Steric+OrbInt) Energy	-354.4632	eV
XC Energy	-759.2057	eV
Solvation	-25.6411	eV
Total Bonding Energy	-906.5141	eV

Fit Test

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


Sum-of-Fragments:	0.00000000137654
Orthogonalized Fragments:	0.00074932574107
SCF:	0.00035417269074

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
47.27594451	-63.77797444	-37.37988274	87.74907741

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
282.15520677	99.12723392	-5.60312921	-177.88776209	-11.83522117	-104.26744468

Timing

Factor
Cpu	23916.42
System	477.35
Elapsed	24565.60

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