/B3LYP/Mo Mo09O37-15H

Title:	/B3LYP/Mo Mo09O37-15H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94068
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H15Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

61
/B3LYP/Mo Mo09O37-15H
Mo	2.016000	1.081000	-2.374900
Mo	0.007500	-0.530800	0.035400
H	-0.583200	5.258600	-2.309300
O	-0.691000	4.243700	1.144700
O	-1.004600	-1.907600	0.418100
Mo	0.880500	1.562000	5.718200
O	3.265300	2.313000	-2.504900
O	2.678400	1.274400	6.512400
O	2.761600	2.080900	-6.106500
O	-0.142300	2.463000	4.359100
O	3.567100	2.430500	1.420300
O	1.627200	1.280900	-0.230100
O	-0.745900	6.078000	-0.925400
O	0.165100	-0.493000	-1.776000
Mo	0.804200	2.292800	-5.882600
Mo	0.347700	2.899800	-0.148500
O	0.908100	-0.174500	1.894400
O	0.966300	4.879300	3.447700
O	1.498700	0.862800	-4.085200
O	0.387000	-0.089900	5.425800
O	-2.207600	2.295200	2.402800
Mo	-1.535100	2.981400	-2.976400
O	2.466700	1.294500	3.807000
Mo	-2.479600	5.395500	0.095800
O	-2.590800	6.720000	1.263600
O	0.834000	2.479600	1.743800
H	1.704200	4.257000	4.833500
O	0.203100	0.870600	-6.712200
H	-2.722400	2.945200	1.801900
H	-1.789400	1.682400	1.738900
O	2.989500	-0.480200	-1.947100
O	3.530400	-0.291400	1.540200
O	0.048600	2.003900	7.187500
Mo	2.265700	1.083000	2.065100
H	0.052100	5.782600	-0.441800
H	2.901100	3.614000	5.636200
O	0.613200	3.573200	-7.056000
H	2.288500	3.597300	-3.707100
O	-1.773300	4.742400	3.749500
O	-1.016800	0.951400	0.316000
O	1.503000	4.153700	-0.461600
O	0.439000	2.247200	-2.053700
H	-1.161500	0.555400	-2.372100
O	-0.719300	2.601200	-4.701500
H	3.510600	2.534600	0.447100
Mo	-0.437600	3.874000	3.038000
H	3.051600	1.424000	-5.438300
O	1.943700	-1.658400	-0.026500
O	-3.155100	3.440800	-3.391800
O	-1.943400	1.089900	-2.689600
O	-0.545400	4.722400	-3.185100
O	-1.424500	3.402800	-1.065700
O	-3.494100	5.886200	-1.266200
O	-3.420200	4.046800	0.861100
H	3.272800	0.959400	5.799400
H	3.013000	-0.987500	1.010200
H	2.560800	-1.083600	-1.165600
H	1.787800	-2.616100	-0.138200
O	1.940100	3.783000	5.685600
O	1.693000	4.028700	-4.363500
H	0.886700	4.343700	-3.820100

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	-296.1726	eV
Kinetic Energy	454.5854	eV
Coulomb (Steric+OrbInt) Energy	-198.1953	eV
XC Energy	-461.9797	eV
Solvation	-30.3666	eV
Total Bonding Energy	-532.1288	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073734
Orthogonalized Fragments:	0.00037372214570
SCF:	0.00021278190847

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
12.03803959	-68.60623297	7.21525120	70.02706226

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
187.76749080	103.08892587	16.95285141	-48.95949364	38.17260897	-138.80799717

Timing

Factor
Cpu	1087.66
System	40.03
Elapsed	1139.25

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