/B3LYP/Ta Ta08O25-3H

Title:	/B3LYP/Ta Ta08O25-3H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93873
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H3O25Ta8
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

36
/B3LYP/Ta Ta08O25-3H
O	-6.682700	-1.544100	-2.951200
Ta	-1.002500	-3.695600	-0.354100
O	-8.048500	-0.087300	-0.917700
Ta	-7.445700	-3.387500	-2.510600
O	-4.498400	-2.450600	1.230800
O	-2.966800	-4.061800	-0.724900
O	-8.142900	-1.066500	1.607200
O	-5.711700	1.099400	-2.196000
O	0.268500	-2.717300	-1.217600
O	-3.110400	-0.213900	2.379600
O	-0.647600	-5.442800	-1.310500
O	-7.881600	-4.034100	-4.137800
O	-1.866900	-1.698900	0.124900
O	-7.867900	-4.897300	-1.286700
O	-5.571200	-0.112100	0.636800
Ta	-3.607500	-0.539900	0.469300
Ta	-6.344900	-1.747400	1.910800
O	-4.364900	-1.470500	-1.231300
O	-8.173200	-6.157100	1.399600
Ta	-6.221700	-0.447300	-1.433200
O	-9.086100	-2.460500	-1.904200
H	-1.181100	-1.112800	-0.251000
H	-2.573900	0.597200	2.463800
O	-6.940900	-3.553000	2.268000
O	-9.222600	-3.459900	0.690300
Ta	-4.766700	-3.475800	-0.563400
O	-5.979700	-1.120700	3.555900
O	-2.916400	0.954600	-0.231700
H	0.215300	-5.428800	-1.763500
O	-10.744000	-0.961400	0.091300
O	-0.451500	-4.074800	1.325200
O	-5.605000	-4.943700	0.326500
Ta	-7.615500	-4.608100	0.663800
O	-6.730200	-2.519900	-0.328300
Ta	-9.080000	-1.630700	-0.090500
O	-5.469100	-3.905200	-2.302200

MOLECULAR INFO

Charge:	-7
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	-241.0735	eV
Kinetic Energy	344.6647	eV
Coulomb (Steric+OrbInt) Energy	-49.5340	eV
XC Energy	-373.1672	eV
Solvation	-65.4526	eV
Total Bonding Energy	-384.5626	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035486
Orthogonalized Fragments:	0.00027558438509
SCF:	0.00021751110431

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
196.49927970	85.48127338	7.26519112	214.41034962

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-907.46181655	-542.29850903	-66.71168846	326.17849431	-11.13051180	581.28332224

Timing

Factor
Cpu	1172.10
System	33.54
Elapsed	1213.69

Report data

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