/B3LYP/PMo P01Mo12O40-0H

Title:	/B3LYP/PMo P01Mo12O40-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93813
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo12O40P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

53
/B3LYP/PMo P01Mo12O40-0H
Mo	-1.972500	-0.370100	3.004400
Mo	0.939900	-3.483800	-0.183100
Mo	2.131500	0.412500	-2.888100
Mo	-1.098800	3.441500	0.066800
Mo	1.306800	-1.523200	3.004400
Mo	2.547100	2.555900	-0.183100
Mo	-1.423000	1.639700	-2.888100
Mo	-2.431000	-2.672400	0.066800
Mo	-0.708500	-2.052100	-2.888100
Mo	-3.487000	0.928000	-0.183100
Mo	0.665700	1.893300	3.004400
Mo	3.529800	-0.769100	0.066800
O	0.000000	0.000000	1.558900
O	-0.380400	-1.419700	-0.519700
O	1.419700	0.380400	-0.519700
O	-1.039300	1.039300	-0.519700
O	-3.306000	-0.927100	-0.397200
O	2.798500	-0.966700	1.783400
O	-1.477500	-0.354400	-3.104500
O	1.985000	2.247900	1.718200
O	2.455900	-2.399600	-0.397200
O	-0.562100	2.906900	1.783400
O	1.045700	-1.102300	-3.104500
O	-2.939300	0.595100	1.718200
O	0.431800	1.456800	-3.104500
O	-2.236500	-1.940200	1.783400
O	0.850100	3.326700	-0.397200
O	0.954200	-2.843000	1.718200
O	1.508000	0.350200	3.703400
O	-2.160600	-2.784400	-1.921400
O	3.857600	1.087200	0.224300
O	-3.205000	1.347200	-2.006200
O	-1.057200	1.130900	3.703400
O	3.491600	-0.478900	-1.921400
O	-2.870300	2.797200	0.224300
O	0.435800	-3.449200	-2.006200
O	-0.987200	-3.884400	0.224300
O	-1.331100	3.263300	-1.921400
O	-0.450700	-1.481000	3.703400
O	2.769200	2.102000	-2.006200
O	-3.145000	-0.685600	4.218600
O	1.605900	-5.057600	-0.014200
O	2.845900	0.605400	-4.437600
O	-1.306900	5.137900	0.233300
O	2.166300	-2.380800	4.218600
O	3.577000	3.919500	-0.014200
O	-1.947300	2.161900	-4.437600
O	-3.796100	-3.700700	0.233300
O	-0.898600	-2.767400	-4.437600
O	-5.182900	1.138100	-0.014200
O	0.978700	3.066500	4.218600
O	5.102900	-1.437200	0.233300
P	0.000000	0.000000	-0.000000

MOLECULAR INFO

Charge:	-3
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	-361.1219	eV
Kinetic Energy	488.8769	eV
Coulomb (Steric+OrbInt) Energy	-202.4110	eV
XC Energy	-454.3520	eV
Solvation	-10.3467	eV
Total Bonding Energy	-539.3548	eV

Fit Test

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


Sum-of-Fragments:	0.00000000088499
Orthogonalized Fragments:	0.00051331816503
SCF:	0.00019548033505

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
0.00296796	-0.00228251	-0.00063126	0.00379699

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-0.00027037	0.00611120	0.00152589	0.00660705	-0.00203855	-0.00633669

Timing

Factor
Cpu	1349.91
System	42.73
Elapsed	1402.38

Report data

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