/BP86/Mo Mo05O22-6H

Title:	/BP86/Mo Mo05O22-6H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94415
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H6Mo5O22
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

33
/BP86/Mo Mo05O22-6H
H	5.590000	-5.841600	-3.870400
O	8.311600	-3.793400	0.682500
O	6.320700	-6.305700	-3.298500
Mo	1.781900	-7.574200	-3.985600
O	1.932600	-5.789800	-4.372400
O	3.028300	-8.288700	-5.061700
O	0.703900	-6.651000	-2.111900
O	0.243200	-8.016500	-4.789300
O	1.867900	-9.013600	-2.610600
O	3.770600	-6.725800	-2.507900
O	4.483200	-5.029100	-4.564400
O	1.927900	-4.448900	-2.090900
O	2.892200	-11.394900	-1.861800
O	0.659100	-10.629800	-0.272300
O	3.414700	-9.944000	0.413800
O	5.779000	-8.598900	-1.535100
O	4.327200	-6.600100	0.138500
Mo	3.474100	-4.305100	-3.154700
O	6.721000	-5.923600	-0.694000
Mo	2.211100	-9.996400	-0.921900
O	1.731000	-7.920700	-0.153900
Mo	5.353600	-6.883700	-1.622100
O	3.204300	-2.641000	-3.812100
O	4.756000	-4.113100	-1.896400
H	1.212700	-5.728200	-2.090100
H	1.142900	-7.187500	-1.312700
O	6.487500	-2.045200	-0.586900
H	7.193400	-4.807700	-2.576700
H	2.612100	-7.477100	-0.085500
H	4.715600	-5.751300	0.495200
O	7.632000	-4.000800	-2.191600
O	5.504600	-4.203900	0.926800
Mo	6.805300	-3.795100	-0.288800

MOLECULAR INFO

Charge:	-8
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	-144.7479	eV
Kinetic Energy	221.4557	eV
Coulomb (Steric+OrbInt) Energy	-25.9558	eV
XC Energy	-224.5280	eV
Solvation	-88.5174	eV
Total Bonding Energy	-262.2933	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044954
Orthogonalized Fragments:	0.00016403892904
SCF:	0.00010691986918

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
-149.73851870	247.16183755	73.39188309	298.15594313

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
209.34822925	920.47132010	250.71069291	-1002.04638872	-519.56122356	792.69815947

Timing

Factor
Cpu	107.80
System	10.72
Elapsed	123.21

Report data

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