/B3LYP/PMo P01Mo06O22-0H

Title:	/B3LYP/PMo P01Mo06O22-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93827
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo6O22P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

29
/B3LYP/PMo P01Mo06O22-0H
Mo	-0.286400	-2.373300	2.682200
O	1.546200	-2.010400	2.954000
Mo	0.190200	2.127500	-2.676600
O	0.560000	0.676700	-3.550000
O	-3.392400	0.562300	-3.441800
Mo	2.551600	2.319000	-0.236900
O	4.042500	1.630600	-0.795300
Mo	-1.558500	-2.531100	-0.849800
Mo	-2.832900	0.477800	-1.794000
O	-2.912700	-1.479900	-1.722700
Mo	2.379900	-0.261700	2.384000
O	-0.097100	-2.507800	-1.776400
O	0.521100	-0.470100	1.347700
O	-1.343300	-0.236000	-0.304400
O	0.735200	1.194000	-0.580100
O	-0.917300	1.709200	1.365800
P	-0.297300	0.635900	0.525400
O	-2.264000	-4.090800	-1.157800
O	-4.130600	1.069900	-0.814700
O	2.373400	1.434700	1.478800
O	1.798600	2.894300	-1.976800
O	-0.158100	3.323900	-3.891400
O	-1.559400	1.936900	-1.891800
O	-1.261600	-1.284200	3.617900
O	2.659900	0.317700	3.998700
O	-1.152400	-2.730900	1.009100
O	2.889100	3.913800	0.368700
O	-0.433800	-3.917000	3.470000
O	3.855400	-0.944400	1.778600

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	-185.8877	eV
Kinetic Energy	273.5436	eV
Coulomb (Steric+OrbInt) Energy	-115.6967	eV
XC Energy	-257.3330	eV
Solvation	-12.2804	eV
Total Bonding Energy	-297.6542	eV

Fit Test

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


Sum-of-Fragments:	0.00000000046305
Orthogonalized Fragments:	0.00032084272443
SCF:	0.00013156750837

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
-1.62108842	-2.80293134	-0.57218166	3.28812159

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.06383280	-25.98918035	-33.99451704	10.59077113	32.00594683	-13.65460393

Timing

Factor
Cpu	258.92
System	16.70
Elapsed	279.89

Report data

Creative Commons License

This HTML file

Creative Commons License