/BP86/Ta Ta07O22-0H

Title:	/BP86/Ta Ta07O22-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94197
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O22Ta7
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

29
/BP86/Ta Ta07O22-0H
Ta	1.627300	1.650000	3.064600
O	2.429900	0.197400	1.829000
O	4.001400	1.853300	3.474000
O	2.160500	3.032500	1.758600
O	1.688600	2.968300	4.534600
O	1.986300	0.137400	4.432200
O	-0.160300	1.595000	2.758400
Ta	2.002400	-1.773800	3.051100
Ta	4.500000	0.224400	1.767800
Ta	4.104700	3.572200	1.819900
Ta	3.919000	0.145500	5.174800
Ta	6.336500	2.106400	3.877600
Ta	3.538800	3.495500	5.143800
O	3.180900	4.749600	6.423900
O	4.177600	-0.956000	3.440000
O	2.573600	-2.847200	1.650500
O	2.097200	-2.917100	4.508100
O	0.177000	-1.647400	2.749000
O	4.943400	-0.942900	0.451200
O	4.429600	1.904400	0.731700
O	6.296400	0.676600	2.450800
O	3.685100	4.606500	3.482800
O	4.181000	4.884400	0.550300
O	6.009300	3.450300	2.429300
O	3.499200	1.779700	6.203000
O	5.836600	0.616600	5.146100
O	3.909700	-1.081600	6.511300
O	8.128200	2.290800	4.186300
O	5.539800	3.390100	5.192100

MOLECULAR INFO

Charge:	-9
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	-193.7963	eV
Kinetic Energy	239.7445	eV
Coulomb (Steric+OrbInt) Energy	51.6494	eV
XC Energy	-266.4119	eV
Solvation	-113.7882	eV
Total Bonding Energy	-282.6024	eV

Fit Test

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


Sum-of-Fragments:	0.00000000032685
Orthogonalized Fragments:	0.00023196400652
SCF:	0.00016091521174

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
-151.81463732	-41.96331702	-145.69434546	214.55872478

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-177.84936576	-249.14825861	-580.47755135	264.02550234	-175.67928908	-86.17613657

Timing

Factor
Cpu	119.16
System	8.08
Elapsed	132.44

Report data

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