/B3LYP/PMo P01Mo09O34-0H

Title:	/B3LYP/PMo P01Mo09O34-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93821
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo9O34P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

44
/B3LYP/PMo P01Mo09O34-0H
Mo	0.076400	-3.589100	-0.069600
O	4.708900	-2.519100	0.081200
Mo	0.076400	3.589100	-0.069600
Mo	-2.199700	0.000000	2.932800
Mo	3.070000	-1.860700	-0.069600
Mo	1.099900	1.905000	2.932800
Mo	-3.146400	1.728400	-0.069600
O	1.460000	2.528800	4.551700
O	-4.536000	2.818500	0.081200
Mo	-3.146400	-1.728400	-0.069600
Mo	1.099900	-1.905000	2.932800
Mo	3.070000	1.860700	-0.069600
O	0.741900	-1.285000	0.341800
O	0.000000	0.000000	-1.786300
O	0.741900	1.285000	0.341800
O	-1.483800	0.000000	0.341800
O	-2.833700	-1.725500	-1.805400
O	3.385200	0.000000	0.374200
O	-2.833700	1.725500	-1.805400
O	1.502000	0.000000	3.163500
O	2.911200	1.591300	-1.805400
O	-0.751000	-1.300800	3.163500
O	-0.077500	3.316800	-1.805400
O	-1.692600	-2.931700	0.374200
O	-1.692600	2.931700	0.374200
O	-0.077500	-3.316800	-1.805400
O	-0.751000	1.300800	3.163500
O	2.911200	-1.591300	-1.805400
O	2.744100	-2.072900	2.048600
O	4.708900	2.519100	0.081200
O	2.744100	2.072900	2.048600
O	-4.087600	0.000000	-0.086700
O	0.423200	-3.412900	2.048600
O	2.043800	3.539900	-0.086700
O	-3.167200	-1.340000	2.048600
P	0.000000	0.000000	-0.285400
O	-4.536000	-2.818500	0.081200
O	-3.167200	1.340000	2.048600
O	2.043800	-3.539900	-0.086700
O	0.423200	3.412900	2.048600
O	-0.172800	-5.337500	0.081200
O	1.460000	-2.528800	4.551700
O	-0.172800	5.337500	0.081200
O	-2.920000	0.000000	4.551700

MOLECULAR INFO

Charge:	-9
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	-269.5866	eV
Kinetic Energy	409.4276	eV
Coulomb (Steric+OrbInt) Energy	-81.9722	eV
XC Energy	-421.1763	eV
Solvation	-101.5552	eV
Total Bonding Energy	-464.8628	eV

Fit Test

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


Sum-of-Fragments:	0.00000000070555
Orthogonalized Fragments:	0.00036641246558
SCF:	0.00016044926011

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
-0.00000000	0.00000000	-30.47917083	30.47917083

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-39.20949104	-0.00000000	-0.00000000	-39.20949104	0.00000000	78.41898208

Timing

Factor
Cpu	841.96
System	30.40
Elapsed	880.49

Report data

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