/B3LYP/Ta Ta08O25-5H

Title:	/B3LYP/Ta Ta08O25-5H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93871
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H5O25Ta8
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/B3LYP/Ta Ta08O25-5H
O	-6.656500	-1.555200	-3.006200
Ta	-0.942300	-3.792000	-0.396600
O	-8.003200	-0.129700	-0.904700
Ta	-7.392700	-3.410300	-2.568700
O	-4.510900	-2.335300	1.276400
O	-2.942500	-3.949100	-0.628700
O	-8.108800	-1.116500	1.640900
O	-5.737700	1.108400	-2.249000
O	0.115400	-2.755100	-1.447600
O	-3.132900	-0.166500	2.380700
O	-0.549100	-5.613500	-1.071600
O	-7.799800	-4.049900	-4.186100
O	-1.708100	-1.576500	0.131700
O	-7.805000	-4.966400	-1.358600
O	-5.589700	-0.020800	0.702100
Ta	-3.381700	-0.550500	0.464200
Ta	-6.319000	-1.692100	1.962400
O	-4.378600	-1.385000	-1.140600
O	-8.143000	-6.233800	1.284800
Ta	-6.209600	-0.452000	-1.526300
O	-9.017500	-2.524100	-1.910500
H	-1.032400	-1.157300	-0.443700
H	-2.807600	0.736800	2.558400
O	-6.896800	-3.632200	2.400100
O	-9.135200	-3.513700	0.704000
Ta	-4.762100	-3.437900	-0.514800
O	-6.024800	-1.058800	3.593500
O	-2.981600	1.035800	-0.201200
H	-0.422900	-5.664900	-2.038200
O	-10.686900	-1.041100	0.070300
O	-0.290500	-3.934500	1.275300
O	-5.574600	-4.896000	0.408000
Ta	-7.598200	-4.704600	0.538100
O	-6.695300	-2.522400	-0.261400
Ta	-9.025200	-1.683300	-0.106600
O	-5.417200	-3.868500	-2.255100
H	-5.835100	0.875700	1.008200
H	-7.618700	-3.624900	3.061600

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	-246.5180	eV
Kinetic Energy	345.6489	eV
Coulomb (Steric+OrbInt) Energy	-83.5903	eV
XC Energy	-367.0666	eV
Solvation	-34.0237	eV
Total Bonding Energy	-385.5496	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035525
Orthogonalized Fragments:	0.00030148751845
SCF:	0.00024235983131

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
137.54384715	65.07139558	12.01986701	152.63378923

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-656.76373631	-396.43000756	-110.96184036	227.18661686	-16.53345529	429.57711945

Timing

Factor
Cpu	1226.98
System	36.67
Elapsed	1274.39

Report data

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