/B3LYP/PMo P01Mo09O34-2H

Title:	/B3LYP/PMo P01Mo09O34-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93819
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo9O34P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

46
/B3LYP/PMo P01Mo09O34-2H
Mo	0.344000	-3.050200	-1.858300
O	0.036900	0.144000	-5.363300
Mo	-0.505700	3.101000	1.722700
Mo	3.071100	-0.698100	1.929400
Mo	-0.053500	-0.093000	-3.624100
Mo	2.515300	2.522200	0.000000
Mo	-0.053500	-0.093000	3.624100
O	3.816500	3.697600	0.000000
O	0.036900	0.144000	5.363300
Mo	0.344000	-3.050200	1.858300
Mo	3.071100	-0.698100	-1.929400
Mo	-0.505700	3.101000	-1.722700
O	0.452500	-0.724600	-1.283100
O	-1.700100	-0.045900	0.000000
O	0.306400	1.484200	0.000000
O	0.452500	-0.724600	1.283100
O	-1.384500	-3.160600	1.602200
O	0.093900	1.727800	-2.978100
O	-1.771900	-0.265400	3.303900
O	2.969700	1.378500	-1.349700
O	-2.156500	2.071000	-1.575100
O	3.322300	-0.799000	0.000000
O	-2.156500	2.071000	1.575100
O	0.867500	-3.245600	0.000000
O	0.093900	1.727800	2.978100
O	-1.384500	-3.160600	-1.602200
O	2.969700	1.378500	1.349700
O	-1.771900	-0.265400	-3.303900
O	2.107500	-0.088400	-3.382100
O	-1.008700	4.369700	-2.807400
O	1.287100	3.530200	-1.341000
O	0.292400	-2.039500	3.519200
O	2.543100	-2.429300	-2.041200
O	-0.974500	3.913800	0.000000
O	2.543100	-2.429300	2.041200
P	-0.161500	-0.038500	0.000000
O	0.775700	-4.635400	2.490100
O	2.107500	-0.088400	3.382100
O	0.292400	-2.039500	-3.519200
O	1.287100	3.530200	1.341000
O	0.775700	-4.635400	-2.490100
O	4.728100	-0.711300	-2.510100
O	-1.008700	4.369700	2.807400
O	4.728100	-0.711300	2.510100
H	-2.061200	1.199800	1.069700
H	-2.061200	1.199800	-1.069700

MOLECULAR INFO

Charge:	-7
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	-280.8660	eV
Kinetic Energy	420.9036	eV
Coulomb (Steric+OrbInt) Energy	-129.6655	eV
XC Energy	-417.5442	eV
Solvation	-61.0736	eV
Total Bonding Energy	-468.2457	eV

Fit Test

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


Sum-of-Fragments:	0.00000000070625
Orthogonalized Fragments:	0.00044865269361
SCF:	0.00018468579345

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
-23.13639294	2.33257796	0.00000000	23.25367924

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
65.25281595	19.70375079	0.00000000	-23.13167411	0.00000000	-42.12114185

Timing

Factor
Cpu	866.99
System	32.20
Elapsed	907.40

Report data

Creative Commons License

This HTML file

Creative Commons License