/BP86/Mo Mo07O31-12H

Title:	/BP86/Mo Mo07O31-12H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94399
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H12Mo7O31
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

50
/BP86/Mo Mo07O31-12H
O	2.546300	-2.783500	-4.377700
O	-0.137100	-2.955900	-4.104500
O	-0.346400	-4.758000	-6.246100
O	0.559300	-2.123800	-6.708300
O	1.835000	-5.040000	-4.132700
O	2.636900	-7.615900	-5.288100
O	0.783200	-6.126200	-1.502700
O	0.067200	-7.184200	-4.208300
O	2.012400	-8.512300	-2.669300
O	3.401300	-6.136700	-2.740100
O	4.737400	-4.569000	-4.610400
O	2.361300	-3.965000	-1.374500
O	3.586300	-10.548200	-2.379600
O	1.237600	-10.449700	-0.619100
O	2.162400	0.146700	-4.762400
O	5.063700	-4.581200	-1.945400
O	7.066900	-3.322700	-0.307200
Mo	3.494700	-4.206400	-3.351300
O	6.763800	-6.503100	-0.736800
Mo	2.739600	-9.507000	-0.794100
O	2.280800	-7.915900	0.031500
H	1.310400	-6.786500	-0.972100
O	4.170000	-2.438800	-2.661300
O	3.840200	-10.288000	0.372700
H	6.269000	-3.383900	-3.588400
O	6.237200	-0.791800	-1.104700
O	1.322800	-1.466100	-2.452300
O	6.100300	-6.697800	-3.536100
H	0.788500	-2.075000	-3.065300
H	5.263400	-1.405000	-4.177400
O	4.657700	-8.171600	-1.425800
H	3.322500	-9.959900	-3.119500
O	4.665000	-0.770100	-4.633900
H	3.060600	-4.567100	-6.087000
O	6.775900	-2.702200	-3.091800
O	4.332000	-2.682100	-0.037800
O	2.416500	-4.190900	-6.720300
O	3.979800	-6.010500	0.084300
O	3.366300	0.258900	-2.202800
Mo	5.315900	-6.524000	-1.749100
Mo	5.838700	-2.501600	-1.286200
Mo	2.935900	-0.848000	-3.517400
Mo	0.756300	-3.511000	-5.598100
Mo	1.805100	-7.071000	-3.814600
H	1.900000	-3.110900	-1.577600
H	3.283100	-6.785800	0.064300
H	3.495700	-5.235000	-0.295400
H	3.563200	-3.136000	-0.532900
H	1.353200	-5.284400	-1.474600
H	5.650100	-5.974300	-4.074300

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	-223.1114	eV
Kinetic Energy	319.0875	eV
Coulomb (Steric+OrbInt) Energy	-78.9972	eV
XC Energy	-309.6136	eV
Solvation	-79.9694	eV
Total Bonding Energy	-372.6042	eV

Fit Test

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


Sum-of-Fragments:	0.00000000063446
Orthogonalized Fragments:	0.00030010190300
SCF:	0.00016994302782

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
-116.13795654	188.37122565	114.02955153	248.94674576

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
299.45310428	602.98626015	267.73891808	-613.54825725	-505.92162051	314.09515297

Timing

Factor
Cpu	242.34
System	16.49
Elapsed	267.41

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