/B3LYP/Mo Mo09O37-19H

Title:	/B3LYP/Mo Mo09O37-19H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94064
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H19Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

65
/B3LYP/Mo Mo09O37-19H
Mo	1.951700	1.039300	-2.216000
Mo	-0.144200	-0.391500	0.268400
H	-0.459800	5.306800	-2.358100
O	-0.781500	4.312800	1.205900
O	-1.157900	-1.712500	0.768200
Mo	0.994200	1.349400	5.481500
O	3.249100	2.206400	-2.339300
O	2.725800	0.916800	6.245100
O	3.015800	2.009000	-6.035200
O	-0.118300	2.437300	4.407200
O	3.645000	2.573200	1.143700
O	1.548900	1.358500	-0.227800
O	-1.065100	6.166100	-1.018500
O	-0.026500	-0.449000	-1.533100
Mo	1.134000	2.079100	-5.671300
Mo	0.272100	3.036600	-0.141400
O	1.032200	-0.039700	1.940400
O	1.000600	4.815600	3.574900
O	1.338600	0.996100	-4.043200
O	0.603200	-0.268400	4.594800
O	-2.177500	2.300100	2.663100
Mo	-1.430500	3.044400	-3.156700
O	2.590900	1.576000	3.635600
Mo	-2.439500	5.093900	0.065700
O	-2.524600	6.893700	0.855300
O	0.879300	2.631400	1.724200
H	1.678300	4.031300	5.067700
O	0.510200	0.896700	-6.733700
H	-2.874300	2.891300	2.289400
H	-1.879500	1.748000	1.879500
O	2.748200	-0.522100	-2.020700
O	3.610700	-0.106800	1.379800
O	0.095200	1.179800	6.928200
Mo	2.396600	1.311600	1.904300
H	-0.854500	7.070500	-0.714300
H	2.778800	3.445700	6.045100
O	0.789400	3.689900	-6.695400
H	2.516500	3.519600	-3.577800
O	-1.717500	4.813800	3.849100
O	-1.117100	1.120100	0.516000
O	1.407800	4.276900	-0.488600
O	0.264700	2.298400	-1.976700
H	-1.386000	0.728400	-2.183000
O	-0.723400	2.580000	-4.769700
H	3.758800	2.585000	0.167900
Mo	-0.433800	3.907800	3.125500
H	3.308000	1.205000	-6.518100
O	1.801500	-1.835800	0.078200
O	-3.013200	3.744600	-3.432500
O	-2.082600	1.307200	-2.594500
O	-0.334400	4.700000	-3.154900
O	-1.515900	3.574100	-0.965900
O	-3.801400	5.022300	-1.243800
O	-3.431600	4.530500	1.394400
H	3.452700	1.014300	5.590900
H	3.121700	-0.926800	1.112000
H	2.164100	-1.617300	-0.830300
H	1.593500	-2.792500	0.068500
O	1.818800	3.423800	5.848100
O	1.925400	3.866300	-4.288300
H	1.150100	4.291500	-3.795800
H	-3.546900	4.682900	-2.157500
H	0.725400	-0.268800	3.585600
H	-3.090400	6.853200	1.656900
H	0.217900	3.506700	-7.473400

MOLECULAR INFO

Charge:	-1
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	-312.1161	eV
Kinetic Energy	449.9579	eV
Coulomb (Steric+OrbInt) Energy	-216.9407	eV
XC Energy	-448.8331	eV
Solvation	-3.1005	eV
Total Bonding Energy	-531.0325	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073850
Orthogonalized Fragments:	0.00037454195359
SCF:	0.00022344651646

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
9.35593225	-14.27175179	-0.01612370	17.06507039

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
9.05788326	16.65487184	14.33077162	-21.16218455	27.07746930	12.10430129

Timing

Factor
Cpu	1137.97
System	42.22
Elapsed	1190.71

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