/B3LYP/Mo Mo09O37-14H

Title:	/B3LYP/Mo Mo09O37-14H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94069
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H14Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

60
/B3LYP/Mo Mo09O37-14H
Mo	1.980100	1.041500	-2.409600
Mo	0.015600	-0.560000	0.067100
H	-0.568300	5.232600	-2.292900
O	-0.672900	4.308900	1.187000
O	-0.964800	-1.956100	0.485000
Mo	0.891200	1.541500	5.698200
O	3.227500	2.284800	-2.536200
O	2.701700	1.273400	6.491500
O	2.740900	2.178500	-6.248600
O	-0.142100	2.450400	4.370000
O	3.530200	2.470600	1.377600
O	1.597700	1.249300	-0.227700
O	-0.706200	6.107600	-0.898900
O	0.139700	-0.546000	-1.743600
Mo	0.990200	2.362100	-5.999900
Mo	0.315600	2.874600	-0.171300
O	0.917600	-0.172100	1.933100
O	0.978900	4.874500	3.493100
O	1.478000	0.796400	-4.099500
O	0.428900	-0.118700	5.387100
O	-2.198800	2.315300	2.393800
Mo	-1.521900	2.962900	-3.078800
O	2.474300	1.353600	3.802200
Mo	-2.450600	5.390000	0.070900
O	-2.606600	6.720000	1.232200
O	0.794900	2.478800	1.748500
H	1.668200	4.260100	4.876100
O	0.277400	0.950600	-6.808900
H	-2.704400	2.959900	1.776000
H	-1.772000	1.690600	1.744700
O	2.976700	-0.524600	-1.970400
O	3.534700	-0.246800	1.541700
O	0.059100	1.940100	7.184100
Mo	2.244400	1.116400	2.062000
H	0.078800	5.741900	-0.441700
H	2.866600	3.629200	5.690300
O	0.538400	3.728900	-7.036800
H	2.287600	3.508000	-3.686700
O	-1.769300	4.740300	3.786500
O	-1.032900	0.902200	0.353600
O	1.478700	4.128900	-0.482200
O	0.409200	2.189900	-2.075500
H	-1.261600	0.613600	-2.241400
O	-0.740700	2.575000	-4.682300
H	3.425500	2.569500	0.407600
Mo	-0.434200	3.891400	3.041600
H	0.902100	4.294100	-3.805000
O	1.955300	-1.670700	0.024800
O	-3.148300	3.455900	-3.464900
O	-2.039100	1.126400	-2.586100
O	-0.524900	4.716700	-3.172500
O	-1.362700	3.408100	-1.031600
O	-3.444300	5.868000	-1.313000
O	-3.401600	4.041400	0.830400
H	3.298500	1.008600	5.760500
H	3.017200	-0.955800	1.028000
H	2.575900	-1.092000	-1.178200
H	1.794800	-2.631300	-0.043100
O	1.904700	3.793600	5.735900
O	1.715100	3.981700	-4.339600

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	-291.3694	eV
Kinetic Energy	453.6758	eV
Coulomb (Steric+OrbInt) Energy	-186.0505	eV
XC Energy	-464.6872	eV
Solvation	-43.1262	eV
Total Bonding Energy	-531.5574	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073691
Orthogonalized Fragments:	0.00035806391230
SCF:	0.00020867520149

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
7.22516668	-78.37582131	21.27792182	81.53356583

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
228.01015265	100.77731377	37.75508717	-24.19336129	71.12021247	-203.81679136

Timing

Factor
Cpu	1035.03
System	38.00
Elapsed	1083.06

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