/BP86/PMo P01Mo11O39-3H

Title:	/BP86/PMo P01Mo11O39-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94135
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3Mo11O39P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

54
/BP86/PMo P01Mo11O39-3H
Mo	0.083200	-2.633500	2.467800
P	-0.056500	-0.017900	-0.014500
Mo	0.104500	2.597000	-2.455100
Mo	-0.044800	2.557300	2.495100
Mo	2.489400	-2.566200	-0.056600
Mo	2.616600	2.480100	-0.056800
Mo	-2.637300	2.467900	0.174800
Mo	-2.701100	-2.441300	-0.108700
Mo	-2.480700	-0.069900	-2.610900
Mo	-2.482000	0.084500	2.666400
Mo	2.541700	-0.221400	2.598300
Mo	2.556700	0.112500	-2.628800
O	0.860600	-0.940600	0.863900
O	-1.011800	-0.860100	-0.883600
O	0.869200	0.882200	-0.904700
O	-0.894200	0.905300	0.944300
O	-3.053400	-1.157300	1.251100
O	3.067600	-1.129400	-1.146000
O	-3.014700	1.121400	-1.167700
O	3.010600	1.206500	1.241800
O	1.345700	-1.282000	-3.112600
O	1.145000	1.218800	3.009500
O	-1.109300	1.095800	-3.073600
O	-1.163700	-1.164000	3.087100
O	-1.208100	2.983300	-1.206200
O	-1.206700	-3.009100	1.188900
O	1.138900	3.074700	1.093800
O	1.203200	-3.109400	-1.174400
O	3.388800	-1.466300	1.553500
O	-3.510700	-1.489800	-1.472400
O	3.412700	1.489700	-1.476500
O	-3.454000	1.459800	1.534300
O	1.425100	-1.473200	3.445500
O	1.519300	1.467300	-3.407700
O	-1.537400	1.573400	3.394600
O	-1.802100	-1.668800	-3.431400
O	-1.571700	-3.454000	-1.401400
O	-1.546100	3.386000	1.439800
O	1.544300	-3.383500	1.545800
O	1.539700	3.379400	-1.527000
O	-0.207200	-3.809200	3.695500
O	3.824200	-0.096700	-3.778000
O	-0.185400	3.750100	-3.704000
O	0.202100	3.802300	3.664900
O	3.764200	-3.727000	-0.229900
O	3.791500	3.709200	0.222300
O	-3.834700	3.658100	-0.177500
O	-3.892100	-3.639900	0.240500
O	-3.703500	0.324600	-3.763800
O	-3.686000	-0.182900	3.870800
O	3.699400	0.136900	3.826000
H	-1.596200	-2.401800	-2.768200
H	-0.599400	-3.346000	-1.209600
H	1.123000	-1.973500	-2.416500

MOLECULAR INFO

Charge:	-4
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	-332.1554	eV
Kinetic Energy	413.8096	eV
Coulomb (Steric+OrbInt) Energy	-164.4830	eV
XC Energy	-337.3236	eV
Solvation	-18.7698	eV
Total Bonding Energy	-438.9223	eV

Fit Test

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


Sum-of-Fragments:	0.00000000089044
Orthogonalized Fragments:	0.00049549514519
SCF:	0.00019261663367

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
0.25048834	-1.19385243	-1.67911951	2.07544462

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-12.07922459	2.09218620	-1.63692139	8.45192761	10.10210525	3.62729697

Timing

Factor
Cpu	310.24
System	16.88
Elapsed	337.05

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