/B3LYP/Ta Ta10O28-2H

Title:	/B3LYP/Ta Ta10O28-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93865
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O28Ta10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

40
/B3LYP/Ta Ta10O28-2H
O	5.130900	7.312500	10.891000
O	3.951400	4.854700	6.072700
Ta	4.679600	6.830300	6.083300
O	8.590200	4.772400	8.095800
O	6.442300	5.889500	6.430400
O	5.358200	8.346100	7.127800
O	4.757100	7.331800	4.389200
Ta	3.864500	4.032400	7.737700
Ta	5.874000	2.450700	9.929700
O	7.503600	1.769000	9.890900
O	3.702300	3.765600	9.869500
O	1.894500	5.009100	8.178600
O	5.361200	2.395900	11.778000
Ta	5.486600	8.335700	9.085100
Ta	2.306100	7.230700	8.520400
O	7.068700	7.116000	8.953800
O	6.157500	9.907900	9.538500
Ta	4.316700	5.650600	10.712700
O	2.425700	6.135800	10.383600
O	4.706000	1.092600	9.300500
Ta	1.252600	4.321700	10.263000
Ta	2.694200	1.347000	9.365000
O	3.052000	2.369700	7.559700
O	-0.411100	4.909300	10.357200
O	1.113400	2.567900	9.497000
O	2.822600	1.336300	11.322200
O	2.021300	-0.224500	8.911600
Ta	6.927200	5.362200	8.189000
O	0.676900	7.913600	8.556800
O	4.480600	5.916100	8.582600
O	5.754500	3.546600	8.066900
O	3.474800	8.588500	9.149800
Ta	3.502800	2.852100	12.365800
O	4.231400	4.827600	12.377700
O	1.738600	3.793100	12.020600
O	3.425000	2.350300	14.059700
O	6.284600	4.673700	10.272200
O	2.821200	7.284600	6.673000
H	1.246000	4.816300	7.466900
H	6.928700	4.867200	10.987500

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	-298.2024	eV
Kinetic Energy	380.7995	eV
Coulomb (Steric+OrbInt) Energy	-88.3010	eV
XC Energy	-400.5804	eV
Solvation	-20.8533	eV
Total Bonding Energy	-427.1375	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040980
Orthogonalized Fragments:	0.00039900761440
SCF:	0.00029416394735

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
-78.61014278	-92.98418526	-177.25490987	215.04631206

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
558.99169075	-446.32089685	-761.34778190	330.04344827	-880.17653222	-889.03513902

Timing

Factor
Cpu	1819.41
System	46.79
Elapsed	1876.89

Report data

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