/B3LYP/Mo Mo09O37-17H

Title:	/B3LYP/Mo Mo09O37-17H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94066
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H17Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

63
/B3LYP/Mo Mo09O37-17H
Mo	1.966100	1.040500	-2.361200
Mo	0.012800	-0.476900	0.173100
H	-0.506500	5.261400	-2.289400
O	-0.698900	4.496600	1.186200
O	-0.969700	-1.837400	0.648400
Mo	0.824300	1.393600	5.499000
O	3.218500	2.257800	-2.532900
O	2.540800	0.978200	6.342600
O	2.679400	1.882500	-6.169900
O	-0.222700	2.447500	4.371800
O	3.559300	2.643800	1.266000
O	1.613600	1.336600	-0.189500
O	-0.715400	6.145300	-0.910100
O	0.109200	-0.497900	-1.636200
Mo	0.760200	2.165600	-5.890000
Mo	0.330300	2.953600	-0.153600
O	0.963000	0.007400	2.030900
O	0.950000	4.818300	3.643500
O	1.415900	0.791900	-4.050200
O	0.493100	-0.253700	4.632700
O	-2.115600	2.357300	2.442500
Mo	-1.508200	2.997500	-2.993800
O	2.515500	1.594400	3.726400
Mo	-2.378100	5.388200	0.129300
O	-2.709000	6.794500	1.090600
O	0.810200	2.642100	1.734200
H	1.505000	4.066500	5.088400
O	0.057300	0.741200	-6.611600
H	-2.711800	2.931000	1.864300
H	-1.711800	1.724300	1.774100
O	2.931400	-0.512700	-1.903600
O	3.567900	-0.121000	1.534200
O	-0.127700	1.241900	6.921800
Mo	2.359800	1.280300	1.992400
H	0.124800	5.913500	-0.463700
H	2.586400	3.488600	6.103500
O	0.546500	3.405600	-7.090700
H	2.328800	3.488100	-3.805600
O	-1.798900	4.813500	3.771300
O	-1.016200	1.009800	0.423700
O	1.463700	4.215100	-0.506200
O	0.405600	2.229900	-2.033800
H	-1.258600	0.602700	-2.218800
O	-0.795200	2.583500	-4.680600
H	3.495900	2.797900	0.299700
Mo	-0.473800	3.961800	3.039600
H	2.981600	1.165200	-5.572700
O	1.957100	-1.552500	0.142700
O	-3.128600	3.603800	-3.253400
O	-2.005800	1.171800	-2.554000
O	-0.467000	4.693300	-3.139200
O	-1.387700	3.451400	-0.996600
O	-3.393500	5.740000	-1.466200
O	-3.350400	4.114500	0.905100
H	3.274600	1.068700	5.696200
H	3.025400	-0.856900	1.051200
H	2.542700	-1.075400	-1.089000
H	1.837900	-2.521700	0.181700
O	1.628800	3.480800	5.897900
O	1.692100	3.888600	-4.444400
H	0.948200	4.265200	-3.866500
H	-3.429900	4.980100	-2.108200
H	0.616800	-0.227900	3.618800

MOLECULAR INFO

Charge:	-3
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	-306.4237	eV
Kinetic Energy	454.6945	eV
Coulomb (Steric+OrbInt) Energy	-212.1073	eV
XC Energy	-456.3678	eV
Solvation	-11.8562	eV
Total Bonding Energy	-532.0605	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073835
Orthogonalized Fragments:	0.00039511949534
SCF:	0.00022156747953

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
9.23914525	-40.01387611	18.12492566	44.88858448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
114.38464661	61.06368616	37.93094980	-33.71587045	60.19835341	-80.66877616

Timing

Factor
Cpu	1141.22
System	41.15
Elapsed	1193.92

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