/B3LYP/Ta Ta01O3-3H

Title:	/B3LYP/Ta Ta01O3-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93899
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3O3Ta
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

7
/B3LYP/Ta Ta01O3-3H
Ta	1.929100	1.345700	3.241900
O	0.796800	2.696800	3.697100
H	-0.037600	2.687800	4.220100
O	1.579200	0.053900	4.433000
O	3.491800	2.092500	3.788500
H	1.828600	-0.410800	5.263200
H	4.324100	1.688200	4.128300

MOLECULAR INFO

Charge:	2
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	-31.9955	eV
Kinetic Energy	26.4813	eV
Coulomb (Steric+OrbInt) Energy	7.8193	eV
XC Energy	-31.4241	eV
Solvation	-12.2654	eV
Total Bonding Energy	-41.3844	eV

Fit Test

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


Sum-of-Fragments:	0.00000000004316
Orthogonalized Fragments:	0.00002812689425
SCF:	0.00004000598168

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
18.98786982	9.76282448	32.37277760	38.77948777

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.91991109	17.25254966	71.52163365	-55.06689091	33.17855168	65.98680199

Timing

Factor
Cpu	15.85
System	1.84
Elapsed	18.07

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