/B3LYP/Mo Mo05O22-8H

Title:	/B3LYP/Mo Mo05O22-8H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94092
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H8Mo5O22
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

35
/B3LYP/Mo Mo05O22-8H
H	5.750800	-6.080800	-3.897100
H	3.053700	-10.709100	-2.993300
O	6.356200	-6.493100	-3.217600
Mo	1.869400	-7.479300	-3.912500
O	1.917300	-5.611700	-4.232200
O	2.988300	-8.086400	-5.152400
O	0.727000	-6.601200	-1.969400
O	0.274800	-7.887900	-4.583400
O	2.080100	-8.916000	-2.601200
O	3.722400	-6.617100	-2.698900
O	4.605500	-4.976900	-4.786300
O	2.125500	-4.541400	-1.667300
O	3.241800	-11.128800	-2.127500
O	0.760900	-10.635800	-0.522100
O	3.424700	-10.452600	0.409500
O	5.328400	-8.573100	-1.277500
O	3.964600	-6.226500	-0.063500
Mo	3.537500	-4.455600	-3.417000
O	6.560800	-6.036500	-0.605600
Mo	2.310000	-9.865200	-0.840100
O	1.991100	-8.081100	-0.002700
Mo	5.198700	-6.846600	-1.567300
O	2.899100	-2.865400	-3.925500
O	4.782000	-4.148100	-2.137600
H	1.288200	-5.689700	-1.852000
H	1.097500	-7.175100	-1.243200
H	2.740000	-4.957900	-1.014100
H	7.213800	-5.004600	-2.538400
H	2.748600	-7.419700	0.021300
H	4.469100	-5.470800	0.390500
O	7.651200	-4.204500	-2.135700
O	5.382700	-4.153300	0.787700
Mo	6.786400	-3.805000	-0.333500
O	6.570600	-2.061300	-0.678200
O	8.214800	-3.865700	0.731800

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	-159.5385	eV
Kinetic Energy	271.4691	eV
Coulomb (Steric+OrbInt) Energy	-92.5265	eV
XC Energy	-287.9549	eV
Solvation	-49.8822	eV
Total Bonding Energy	-318.4329	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042391
Orthogonalized Fragments:	0.00021381265438
SCF:	0.00012709507971

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
-117.36102074	176.18098078	56.48013399	219.09667435

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
79.20134197	692.15256808	190.79560437	-638.80319390	-381.63709525	559.60185193

Timing

Factor
Cpu	272.58
System	16.64
Elapsed	293.74

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