/B3LYP/Mo Mo18O65-16H

Title:	/B3LYP/Mo Mo18O65-16H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94057
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H16Mo18O65
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

99
/B3LYP/Mo Mo18O65-16H
O	-7.473400	3.946700	2.783700
O	-4.491400	8.590300	1.532400
H	-2.649900	8.537100	-4.930400
H	-2.701300	3.249500	6.186600
O	-3.260200	-0.999600	2.691800
O	-6.516800	7.041600	2.780400
O	-6.393600	6.803200	-2.826100
O	-5.372000	-1.507100	-0.133200
O	-3.524400	10.876500	-0.098900
O	-2.863300	-1.174100	-2.807300
O	-7.223400	3.746000	-2.811200
O	-4.863200	4.715800	-1.696000
O	-2.212600	3.811100	-6.385600
O	-3.493200	6.131200	0.097200
O	0.073800	7.089300	4.235700
O	-1.863000	8.712100	2.588600
O	-4.789700	2.778600	0.107800
O	-4.101000	0.607200	-4.586700
O	-4.475400	8.479300	-1.614500
O	-3.013800	-1.921100	-0.006600
O	-2.034900	1.127500	-1.836800
O	-3.664800	6.392500	2.928000
O	-6.773100	1.204200	-1.601700
O	-2.874500	2.842500	4.262600
O	0.070500	2.167900	-6.351500
O	-4.546300	2.499900	-2.569900
O	-4.668900	0.431100	4.343100
O	-1.919300	9.058800	-0.225300
O	-4.903300	4.727200	4.735600
O	-0.267900	2.731700	3.475000
O	-6.057200	6.724800	-0.006900
O	-7.077500	3.558800	-0.008500
O	-4.200200	-3.651100	-1.976400
O	0.677500	4.451000	5.452600
H	-3.046800	3.445700	-6.030500
O	-5.619000	-1.254000	-2.609900
O	-1.548200	11.436100	-2.020300
O	-4.175800	10.841300	-2.860700
O	-1.283400	0.266600	-4.726200
O	-2.371400	3.831400	-1.230100
O	-4.614300	4.513200	-4.577500
O	-3.453100	6.275400	-2.782900
O	-1.976300	5.123500	4.153100
O	-2.029300	8.845900	-2.893500
O	-1.819600	3.444400	6.569900
O	-2.494200	7.833900	4.975500
O	-1.048500	6.420500	1.763100
O	-5.029600	4.801700	1.791000
O	0.184300	6.850600	-3.948400
O	-1.054700	7.000100	-1.500600
O	-2.317400	7.617800	-5.008800
O	-1.768800	5.077700	-3.858400
O	0.346700	4.978200	-5.693900
O	0.094900	3.013000	-3.698700
O	-2.518700	2.753100	-3.966300
O	-2.490500	3.967600	1.577000
O	-3.679600	10.972200	2.573000
Mo	-3.827700	4.385400	3.435400
H	-2.188600	2.065200	-1.576500
Mo	-2.383100	10.038700	1.436200
Mo	-4.325700	-1.914800	1.527100
Mo	-5.130400	6.951600	1.722300
Mo	-6.292900	2.952700	1.652800
Mo	-3.091300	0.919200	3.742900
Mo	-0.434700	3.141400	5.186100
O	1.818200	-0.415300	7.555500
O	-4.781700	2.664400	2.803500
O	-1.894000	0.409500	4.909000
Mo	-1.504200	6.873700	3.585700
Mo	-1.580600	6.973500	-3.312000
O	-6.898800	1.328800	1.765500
Mo	-0.608300	3.570000	-5.200800
O	0.446400	1.720800	6.068400
O	-1.011300	-0.620800	7.639100
Mo	-2.621100	0.611000	-3.645200
O	-1.096700	11.186400	1.556100
O	-6.008900	-1.382300	2.353100
Mo	-6.103500	2.804000	-1.576200
Mo	-5.094100	6.818100	-1.661900
Mo	-3.443400	4.286500	0.125100
Mo	-4.109500	-1.960100	-1.591000
Mo	-2.741500	10.227300	-1.691900
Mo	-3.552800	4.220700	-3.250500
H	-7.242500	4.906000	2.857800
H	0.355900	6.156000	-4.692700
H	-1.552800	1.886800	2.206600
H	-1.799100	6.520500	1.126300
O	0.460500	-1.378200	5.261200
H	0.068500	1.317000	-5.849900
H	-6.994800	4.706100	-2.896200
H	-4.558600	10.546300	2.473400
H	-6.297900	-0.461700	2.134100
O	-2.274000	1.244600	1.972600
H	-3.403700	8.054100	4.685500
H	-6.084900	-0.510700	-2.154100
H	-4.931900	10.215700	-2.812700
Mo	0.350400	-0.203200	6.584400
O	-4.319900	-3.600000	1.957000
H	-1.382700	7.770200	-0.897200

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	-536.0683	eV
Kinetic Energy	782.5957	eV
Coulomb (Steric+OrbInt) Energy	-354.2075	eV
XC Energy	-762.3061	eV
Solvation	-35.7943	eV
Total Bonding Energy	-905.7805	eV

Fit Test

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


Sum-of-Fragments:	0.00000000137665
Orthogonalized Fragments:	0.00073113949880
SCF:	0.00034925167155

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
63.14089778	-78.65609254	-32.12340860	105.85587961

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
266.05609894	148.47881072	-17.61827261	-235.91502501	13.18089952	-30.14107394

Timing

Factor
Cpu	38308.30
System	743.55
Elapsed	39317.19

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