/B3LYP/PMo P00Mo06O21-1H

Title:	/B3LYP/PMo P00Mo06O21-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93840
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo6O21
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

28
/B3LYP/PMo P00Mo06O21-1H
O	4.154500	-1.945100	0.822700
Mo	-0.126900	3.536400	-0.326400
O	-2.688900	-0.144200	0.692000
Mo	-0.206200	-3.856500	0.160200
O	0.022800	4.980600	0.673100
Mo	-2.747400	-2.042800	0.242800
O	0.001500	-5.282200	1.172300
Mo	3.322800	2.049100	0.081000
O	1.948200	-1.643900	-1.486500
Mo	2.520600	-1.433300	0.427700
O	-3.769000	2.419100	1.059700
Mo	-2.604800	1.647800	-0.014100
O	1.672300	2.764900	0.460000
O	0.584700	3.821900	-1.910000
O	-2.081600	-3.945800	-0.179100
O	1.552200	-3.011200	0.775800
O	3.219600	0.333800	-0.580700
O	-3.997400	-2.558400	1.368500
O	4.304000	2.104800	1.547100
O	4.119400	3.026400	-1.150600
O	-1.960400	3.548400	-0.721100
O	0.434800	-4.108300	-1.475600
O	-3.387800	-1.862100	-1.384700
O	-3.288100	1.328200	-1.602600
O	-0.846800	-2.061000	0.753800
O	1.924600	-0.374500	1.694500
O	-0.694100	1.722700	0.339500
H	1.470300	-2.506300	-1.579500

MOLECULAR INFO

Charge:	-5
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	-157.2349	eV
Kinetic Energy	272.3346	eV
Coulomb (Steric+OrbInt) Energy	-120.7378	eV
XC Energy	-252.2703	eV
Solvation	-33.6293	eV
Total Bonding Energy	-291.5377	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044867
Orthogonalized Fragments:	0.00020752893246
SCF:	0.00010793527360

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
-2.47988301	-2.21016124	-0.19307643	3.32744811

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.48123860	-28.65696224	-9.24786079	-81.60549928	15.48447723	132.08673789

Timing

Factor
Cpu	240.94
System	16.18
Elapsed	260.94

Report data

Creative Commons License

This HTML file

Creative Commons License