/B3LYP/PMo P02Mo05O23-2H

Title:	/B3LYP/PMo P02Mo05O23-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93808
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo5O23P2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

32
/B3LYP/PMo P02Mo05O23-2H
Mo	-0.027700	1.097800	-2.518400
O	1.183200	-0.300000	-2.798600
Mo	2.305900	-1.097700	-1.290600
O	2.465800	-1.462800	0.594800
Mo	1.584800	-1.166000	2.292600
O	0.073300	-0.254100	3.278900
Mo	-1.572600	0.167300	2.463000
O	-2.869700	0.451700	1.026900
Mo	-2.515700	1.759300	-0.349300
O	-1.134600	2.388600	-1.524000
O	1.014500	-2.790300	2.620100
O	2.911900	-1.013500	3.409300
O	3.608400	0.056600	-1.498900
O	2.965400	-2.526400	-2.036000
O	1.148800	2.544900	-3.075100
O	-0.994100	0.957200	-3.950600
O	-2.987300	3.253900	0.418900
O	-3.834800	1.417200	-1.439900
O	-2.173500	1.286100	3.642300
O	-2.535300	-1.424100	3.045900
O	-0.619300	1.620000	1.220400
O	1.788200	0.927000	1.775900
O	1.099000	0.988600	-0.629300
O	1.317300	3.208800	0.694200
P	0.936100	1.747200	0.754500
O	-1.288600	-0.151200	-1.323300
O	-2.092300	-2.472800	-0.599600
P	-0.931000	-1.509800	-0.502100
O	-0.563100	-1.108800	0.987000
O	0.392400	-2.074400	-1.116900
H	-3.155100	-1.226200	3.777400
H	0.766000	3.074900	-3.803900

MOLECULAR INFO

Charge:	-4
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	-203.6109	eV
Kinetic Energy	273.7801	eV
Coulomb (Steric+OrbInt) Energy	-69.9457	eV
XC Energy	-289.7634	eV
Solvation	-23.8015	eV
Total Bonding Energy	-313.3415	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044096
Orthogonalized Fragments:	0.00033164536857
SCF:	0.00014025729721

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
-2.33476158	-0.69196733	-2.60467587	3.56570705

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-18.84824069	16.41561862	-18.28577331	-7.09692090	-12.45835399	25.94516158

Timing

Factor
Cpu	269.61
System	16.01
Elapsed	290.53

Report data

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