/BP86/PMo P01Mo09O34-3H

Title:	/BP86/PMo P01Mo09O34-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94139
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Mo9O34P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

47
/BP86/PMo P01Mo09O34-3H
Mo	0.614500	-3.073100	-1.888500
O	-0.118700	0.092100	-5.303100
Mo	-0.483200	3.131100	1.728800
Mo	2.991300	-0.717000	1.927700
Mo	-0.150400	-0.081400	-3.559500
Mo	2.495300	2.544200	0.018000
Mo	-0.109800	-0.072600	3.599900
O	3.848200	3.642800	0.005300
O	-0.054500	0.140900	5.337400
Mo	0.354600	-3.059200	1.849300
Mo	3.016000	-0.570600	-1.918400
Mo	-0.494700	3.143600	-1.708900
O	0.481700	-0.647400	-1.281900
O	-1.688900	0.007300	0.000900
O	0.299700	1.543700	0.014600
O	0.471300	-0.679900	1.271000
O	-1.349300	-3.064300	1.346000
O	0.069000	1.729200	-2.974400
O	-1.818800	-0.193700	3.232900
O	2.933200	1.354400	-1.381900
O	-2.149300	2.141800	-1.547700
O	3.240700	-0.855900	-0.017500
O	-2.142800	2.146100	1.559400
O	0.952400	-3.317200	-0.000100
O	0.099600	1.757400	2.973200
O	-1.276700	-3.105500	-1.379000
O	2.946500	1.321200	1.303900
O	-1.848700	-0.262200	-3.178500
O	2.025500	-0.167400	-3.421100
O	-0.970200	4.408100	-2.800700
O	1.327600	3.522400	-1.357600
O	0.180300	-2.040100	3.479000
O	2.459700	-2.422900	-2.049600
O	-0.907000	3.978100	0.003200
O	2.446600	-2.459600	2.056400
P	-0.151900	0.014300	-0.000400
O	0.617600	-4.655400	2.517500
O	2.055600	-0.105300	3.390600
O	0.168700	-2.094900	-3.450700
O	1.344000	3.543200	1.336600
O	0.831600	-4.675000	-2.532600
O	4.650800	-0.663800	-2.511300
O	-0.955300	4.409800	2.805000
O	4.643900	-0.760600	2.493000
H	-2.057100	1.267500	1.062500
H	-2.062300	1.262600	-1.052400
H	-1.406500	-3.002500	-0.392000

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	-276.6072	eV
Kinetic Energy	359.8558	eV
Coulomb (Steric+OrbInt) Energy	-115.3928	eV
XC Energy	-310.4346	eV
Solvation	-44.8496	eV
Total Bonding Energy	-387.4285	eV

Fit Test

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


Sum-of-Fragments:	0.00000000075194
Orthogonalized Fragments:	0.00039221816463
SCF:	0.00016718898079

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
-18.32811664	-0.43614707	-0.75686452	18.34892170

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
61.22186714	17.13922289	-3.30231371	-20.21048834	2.24063899	-41.01137880

Timing

Factor
Cpu	234.21
System	13.90
Elapsed	256.05

Report data

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