/B3LYP/Ta Ta10O28-0H

Title:	/B3LYP/Ta Ta10O28-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93867
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O28Ta10
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/B3LYP/Ta Ta10O28-0H
O	5.176800	7.342600	10.905200
O	3.890500	4.873600	6.036900
Ta	4.666000	6.822300	6.097700
O	8.508900	4.715500	8.129600
O	6.399200	5.879900	6.452400
O	5.341100	8.370000	7.111400
O	4.753000	7.317400	4.388100
Ta	3.692300	4.102300	7.730900
Ta	5.862400	2.590500	9.902700
O	7.501600	1.899700	9.819600
O	3.686100	3.741900	9.895700
O	1.947200	5.025800	8.230500
O	5.365000	2.417300	11.764900
Ta	5.452000	8.334700	9.077400
Ta	2.310400	7.126500	8.542700
O	7.052600	7.136400	8.927200
O	6.110900	9.927000	9.531200
Ta	4.480100	5.615200	10.715700
O	2.533800	6.152000	10.451300
O	4.710600	1.161700	9.289300
Ta	1.329500	4.384000	10.192300
Ta	2.719800	1.383000	9.369200
O	2.995400	2.375000	7.541300
O	-0.335700	5.002500	10.318500
O	1.119900	2.581500	9.519900
O	2.831900	1.347500	11.335100
O	2.060700	-0.209200	8.915600
Ta	6.843700	5.333900	8.255300
O	0.671000	7.817000	8.625500
O	4.485400	5.976600	8.550700
O	5.638700	3.565800	7.995500
O	3.461500	8.555900	9.156900
Ta	3.507700	2.894800	12.349100
O	4.282700	4.843700	12.409800
O	1.774200	3.837300	11.994800
O	3.421400	2.399200	14.058500
O	6.225100	4.691700	10.215800
O	2.808300	7.300300	6.680800

MOLECULAR INFO

Charge:	-6
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	-294.5868	eV
Kinetic Energy	382.4566	eV
Coulomb (Steric+OrbInt) Energy	-62.0513	eV
XC Energy	-407.7122	eV
Solvation	-45.8261	eV
Total Bonding Energy	-427.7198	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040945
Orthogonalized Fragments:	0.00033833066092
SCF:	0.00026155530876

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
-117.75393762	-140.03762808	-265.80509597	322.69006205

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
817.46483898	-662.51428251	-1175.54633600	527.14771530	-1354.71369608	-1344.61255428

Timing

Factor
Cpu	1721.56
System	46.05
Elapsed	1780.03

Report data

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