/B3LYP/Ta Ta09O27-1H

Title:	/B3LYP/Ta Ta09O27-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93869
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO27Ta9
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

37
/B3LYP/Ta Ta09O27-1H
O	5.156500	7.246400	10.862100
O	3.788500	4.944300	5.965800
Ta	4.630400	6.839100	6.086200
O	8.446200	4.547800	8.037100
O	6.365300	5.917500	6.378800
O	5.310300	8.390300	7.107800
O	4.703100	7.376500	4.369600
Ta	3.688300	4.096000	7.675500
O	6.270200	4.782800	10.120900
O	2.772600	7.368700	6.678400
O	3.619500	3.763000	9.786400
O	1.912100	5.078300	8.172600
O	5.332200	2.131100	12.475500
Ta	5.463400	8.238900	9.085900
Ta	2.301200	7.116500	8.551000
O	7.054800	7.080700	8.819500
O	6.158600	9.819900	9.595300
Ta	4.542700	5.438400	10.643700
O	2.543600	6.151200	10.417700
O	4.717900	1.043800	9.096400
Ta	1.365800	4.395700	10.195400
Ta	2.756000	1.424600	9.371600
O	2.958200	2.378600	7.467800
O	-0.331600	5.012800	10.313100
O	1.131800	2.588400	9.469600
O	2.864600	1.336600	11.312700
O	2.058500	-0.175200	8.947000
Ta	6.776100	5.212600	8.194500
O	0.664000	7.851700	8.662300
O	4.473500	6.003400	8.468200
O	5.577800	3.624500	7.738000
O	3.468300	8.547800	9.165100
Ta	3.622700	2.771700	12.487200
O	4.344500	4.738600	12.379000
O	1.792100	3.853200	11.945600
O	3.075500	2.426900	14.184000
H	5.196700	1.873500	8.867800

MOLECULAR INFO

Charge:	-8
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	-265.7861	eV
Kinetic Energy	368.4375	eV
Coulomb (Steric+OrbInt) Energy	-30.1367	eV
XC Energy	-402.7108	eV
Solvation	-82.8662	eV
Total Bonding Energy	-413.0623	eV

Fit Test

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


Sum-of-Fragments:	0.00000000038735
Orthogonalized Fragments:	0.00030801779453
SCF:	0.00023764434083

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
-150.10097908	-186.93367357	-359.78414311	432.34145287

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1196.61999282	-865.58343394	-1519.72808771	732.27802870	-1829.33640904	-1928.89802152

Timing

Factor
Cpu	1516.44
System	40.43
Elapsed	1566.74

Report data

Creative Commons License

This HTML file

Creative Commons License