/B3LYP/PMo P01Mo09O31-0H

Title:	/B3LYP/PMo P01Mo09O31-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93825
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo9O31P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

41
/B3LYP/PMo P01Mo09O31-0H
Mo	-0.869600	-3.615200	0.501100
O	3.595400	-3.547600	-0.260300
Mo	0.969800	3.157400	-0.386700
Mo	-2.162600	0.217200	2.992100
Mo	2.278100	-2.428300	-0.352700
Mo	1.271400	1.776300	2.994000
Mo	-2.687700	2.558000	0.522500
O	1.771700	2.343200	4.548400
O	-3.634400	3.985500	0.331000
Mo	-3.246200	-0.755500	-0.355100
Mo	0.891500	-1.974600	2.983400
Mo	3.581400	1.050900	0.526700
O	0.457100	-1.391800	0.580900
O	-0.018200	0.004200	-1.549200
O	0.968900	1.097300	0.579400
O	-1.445200	0.294300	0.587200
O	-2.942400	-0.757800	-2.055600
O	3.188800	-0.718100	0.087300
O	1.116800	-2.703200	4.534300
O	1.526100	-0.267300	3.205700
O	-2.903100	0.372000	4.546100
O	-0.997400	-1.189100	3.200200
O	0.795100	2.899700	-2.084500
O	-2.209500	-2.393000	0.046500
O	-0.963600	3.095700	0.043600
O	1.282300	4.856600	-0.269000
O	-0.525600	1.452700	3.209600
O	2.133700	-2.110800	-2.044700
O	2.154300	-2.734000	1.943500
O	5.290400	1.171900	0.344300
O	3.269900	1.396000	2.267200
O	-3.657400	1.260800	-0.369400
O	-0.443100	-3.525400	2.246400
O	2.919000	2.509900	-0.398100
O	-3.452000	-0.496600	1.956800
P	-0.008400	-0.000000	-0.058400
O	-4.872600	-1.338500	-0.238700
O	-2.823700	2.144700	2.270200
O	0.741400	-3.786800	-0.393500
O	1.284500	3.240600	1.952500
O	-1.624900	-5.151400	0.302400

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	-270.0142	eV
Kinetic Energy	382.8812	eV
Coulomb (Steric+OrbInt) Energy	-163.9189	eV
XC Energy	-354.5095	eV
Solvation	-11.5815	eV
Total Bonding Energy	-417.1430	eV

Fit Test

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


Sum-of-Fragments:	0.00000000067325
Orthogonalized Fragments:	0.00043338576880
SCF:	0.00017486270682

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
0.28143823	-0.13790355	-13.50364927	13.50728575

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-6.69537984	-0.01708494	0.13859042	-6.44356938	-0.10645090	13.13894922

Timing

Factor
Cpu	725.47
System	30.05
Elapsed	762.39

Report data

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