/B3LYP/Mo Mo09O38-17H

Title:	/B3LYP/Mo Mo09O38-17H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94060
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H17Mo9O38
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

64
/B3LYP/Mo Mo09O38-17H
O	-7.463900	3.048300	3.395200
O	-4.787800	8.380200	3.016900
Mo	-3.613600	3.969800	3.844200
H	-1.083500	1.832600	6.885300
O	-3.604200	0.163100	1.247400
O	-6.070100	6.839100	4.948200
H	-3.864400	5.620100	1.191100
O	-7.074600	-1.256200	-0.278200
O	-4.091000	10.616200	1.123700
Mo	-2.969600	9.969800	2.302800
Mo	-5.452600	-0.825300	0.230200
Mo	-5.388900	6.724800	3.340600
Mo	-6.130000	2.838700	1.974100
O	-4.422800	6.436900	1.039600
O	0.180800	6.781800	4.869000
O	-1.803100	8.657400	3.936800
O	-4.971900	3.210800	0.373700
Mo	-2.831100	0.621000	2.805700
Mo	-0.563900	3.000700	4.763000
O	-5.142000	0.739600	-0.884000
O	2.700600	0.822500	4.265200
O	-3.583500	6.001500	3.858800
O	-4.526700	2.324600	2.892000
O	-2.349200	2.300000	3.942800
O	-1.260300	-0.213300	2.908600
Mo	-1.483300	6.919000	4.217400
O	-3.858800	-0.274600	3.937200
O	-2.464900	8.400700	1.241000
O	-4.247700	3.689900	5.438900
O	0.322200	2.423000	3.276100
O	-7.017800	6.564000	2.315600
O	-7.250700	4.223900	0.983300
O	1.235900	0.094800	1.947900
O	0.725500	4.289400	5.257700
O	-6.729300	1.289700	1.455000
O	-3.740800	10.629600	3.995000
O	-0.025600	1.098900	5.284600
O	1.023300	-1.379000	4.460500
Mo	1.077300	0.284700	3.906700
O	-1.590800	11.037300	2.207000
O	-5.662100	-1.397700	2.085800
H	-4.405500	9.953300	4.256300
O	-1.726100	4.543900	4.389500
H	-5.015200	-0.997000	2.729800
O	-1.244000	2.760700	6.611000
O	-2.361100	6.748800	6.032900
O	-1.312400	6.413900	2.468900
O	-5.325500	4.615800	3.041300
O	-2.842600	4.252600	1.732400
O	-1.570600	2.073600	1.273600
H	-3.235700	6.325500	5.921800
O	-4.454500	-2.052200	-0.519800
H	-7.348100	3.922800	3.825300
H	-2.050200	2.984800	1.388300
H	-0.757800	2.202500	1.824900
H	-4.920700	1.587200	-0.397800
H	-4.111800	3.609200	0.697000
H	-2.163900	4.974100	1.860100
H	-3.760600	7.182500	1.024600
H	-1.936100	7.671600	1.728500
H	0.323600	-0.101200	1.635200
H	0.542800	5.301600	5.138300
H	-7.098200	5.708700	1.782100
H	-6.703400	4.428600	0.194600

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	-303.6171	eV
Kinetic Energy	469.9424	eV
Coulomb (Steric+OrbInt) Energy	-208.2936	eV
XC Energy	-478.4940	eV
Solvation	-28.4222	eV
Total Bonding Energy	-548.8844	eV

Fit Test

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


Sum-of-Fragments:	0.00000000074850
Orthogonalized Fragments:	0.00033278439682
SCF:	0.00021569218506

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
70.17282977	-89.71371054	-66.60036456	131.94083696

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
90.95505853	289.27603431	134.86473257	-330.71118075	-336.41494296	239.75612222

Timing

Factor
Cpu	1162.79
System	42.28
Elapsed	1216.54

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