/BP86/PMo P01Mo09O31-3H

Title:	/BP86/PMo P01Mo09O31-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94143
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Mo9O31P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

44
/BP86/PMo P01Mo09O31-3H
Mo	0.442000	-2.361600	2.859300
O	3.524400	-3.703000	-0.242100
Mo	-0.072400	2.292400	-2.519700
Mo	-0.011600	2.353500	2.832700
Mo	2.303800	-2.540000	-0.039400
Mo	2.348400	2.818300	-0.023700
Mo	-2.370500	2.834900	0.453700
O	3.470400	4.084200	0.214400
O	-3.533700	4.029100	0.078300
Mo	-2.528700	-0.050900	2.338000
Mo	2.831500	-0.018200	2.355300
Mo	2.822300	0.419800	-2.362600
O	0.964700	-0.854300	0.941700
O	-0.896000	-0.903200	-0.856000
O	0.912100	0.950900	-0.844500
O	-0.854300	0.920600	0.980700
O	-3.278600	-1.062300	0.924600
O	2.692400	-1.211400	-1.347800
O	4.095700	0.230800	3.477300
O	3.091700	1.322600	1.124300
O	0.243200	3.483500	4.088500
O	1.331800	1.125500	3.094700
O	-1.077900	0.864200	-3.250100
O	-1.190500	-1.347900	2.736200
O	-1.369200	2.698100	-1.184800
O	-0.286600	3.501900	-3.692500
O	1.127800	3.085000	1.325800
O	0.885400	-3.292900	-1.041500
O	3.380800	-1.514300	1.392700
O	4.009600	0.035900	-3.530000
O	3.563600	1.731400	-1.373800
O	-3.340800	1.571300	1.382600
O	1.753900	-1.367100	3.589000
O	1.551500	1.334400	-3.333600
O	-1.503000	1.391500	3.398600
P	-0.034900	-0.037600	-0.009700
O	-3.687500	-0.254800	3.562500
O	-1.365700	3.575000	1.751700
O	1.353700	-3.340500	1.590500
O	1.370700	3.365300	-1.512600
O	0.066500	-3.521600	4.056900
H	-1.424200	0.995200	-4.161400
H	-4.190900	-1.401800	1.065300
H	1.012800	-4.213200	-1.363900

MOLECULAR INFO

Charge:	0
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	-273.2055	eV
Kinetic Energy	318.4546	eV
Coulomb (Steric+OrbInt) Energy	-134.6211	eV
XC Energy	-246.4355	eV
Solvation	-1.5758	eV
Total Bonding Energy	-337.3833	eV

Fit Test

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


Sum-of-Fragments:	0.00000000071776
Orthogonalized Fragments:	0.00040357926611
SCF:	0.00016612010067

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
-7.59827032	-7.51236522	-7.51502739	13.06311524

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.30180625	-2.28561648	-2.64952374	0.35551942	-2.55222120	-0.65732567

Timing

Factor
Cpu	208.36
System	14.61
Elapsed	230.20

Report data

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