/B3LYP/Ta Ta24O72-09H

Title:	/B3LYP/Ta Ta24O72-09H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93862
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H9O72Ta24
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

105
/B3LYP/Ta Ta24O72-09H
O	3.914900	0.280800	-9.452700
O	4.983500	-2.020000	5.291100
O	-7.926200	-0.999500	1.013100
O	4.831700	3.077500	1.270600
O	0.589600	3.135600	-6.819500
Ta	-3.155900	0.620000	-2.326700
O	2.365200	1.914000	0.823900
O	7.392600	-3.836300	5.338000
O	7.970800	2.010100	6.289200
O	6.324600	2.368900	3.777000
Ta	4.128400	-0.404500	4.752000
Ta	5.541600	1.664700	2.161600
O	2.505600	3.386800	-4.632400
Ta	2.589300	0.340500	2.020900
O	7.193000	1.261200	1.297000
Ta	-3.700200	0.878200	1.246000
Ta	-6.382800	1.833200	2.768700
O	-4.095000	-1.044300	1.932700
O	-7.574100	0.653500	7.264300
Ta	-6.043600	-1.356300	1.113500
O	5.724200	-3.059300	2.892600
O	7.486100	-0.867600	5.612900
Ta	0.891200	0.339600	-3.057300
Ta	5.185000	-1.688400	1.695800
Ta	7.174200	1.012000	5.032400
Ta	-4.367300	-0.698100	4.030200
O	-6.233900	3.550900	2.290700
O	-1.185900	3.337300	-9.248200
H	1.185100	-0.819300	5.360100
O	-10.616200	-0.402700	2.263700
O	8.284400	-1.984300	3.188200
O	-5.066900	0.007800	5.641800
Ta	-7.136400	0.152100	5.599100
Ta	3.145000	-1.868900	-1.212100
Ta	-8.884100	-0.457200	2.721200
O	-1.763200	1.783100	-6.679400
Ta	6.843600	-2.353400	4.494000
Ta	-0.725000	0.196100	3.987600
Ta	-6.826800	-2.869800	4.012700
Ta	1.692100	2.130000	-5.613900
Ta	-1.269200	0.346200	-5.545100
Ta	8.201700	-0.354500	2.070300
O	3.398500	-1.287600	2.933700
O	-1.283900	-2.590900	-9.275000
O	9.734100	-0.377000	1.143200
O	0.541900	0.322200	-6.684000
O	3.048300	-3.475300	-2.253600
Ta	-0.424000	2.068400	-8.234300
Ta	1.612400	-1.504300	-5.628400
Ta	2.503800	0.306600	-8.346100
Ta	-0.484000	-1.353200	-8.252100
O	3.641500	1.269000	3.363200
H	2.814000	-3.264800	-3.246100
O	-8.846000	0.112400	4.624700
O	-0.666900	1.711500	4.895500
O	-4.791300	-2.505600	4.346700
O	-6.213100	-3.010000	2.059600
O	-8.186300	1.388700	2.260000
O	2.043400	-1.017100	0.481300
O	-3.453000	2.687800	0.582200
O	-4.838500	-0.280200	-2.482600
O	-1.131300	0.367700	-8.977100
O	-6.734900	1.915500	4.654000
O	-5.632900	-1.834200	-0.590500
O	0.005800	1.655200	-4.356200
O	-7.039000	-4.578400	4.511800
H	-5.163600	-0.910400	-1.725200
O	1.528100	1.678000	-1.831600
O	4.490300	0.193700	1.097700
O	-1.751100	0.758000	2.127900
O	5.937800	-0.356500	3.251700
O	-3.017200	0.128300	-0.402600
O	-2.667000	0.407100	-4.217500
O	0.497100	-2.470700	-6.836000
O	1.309400	1.712000	-9.094100
O	-0.034800	-0.978800	-4.406700
O	-1.050400	0.292100	-2.073200
O	6.868000	-1.418900	0.891100
O	-1.828600	-1.052000	-6.687700
O	-7.142300	-1.832600	5.667200
O	-5.647500	0.806800	0.935000
O	1.425700	-1.158700	-1.988600
O	1.263100	-1.061200	-9.099700
O	2.391600	-2.819300	-4.649300
O	8.580400	0.752800	3.647900
O	3.024000	1.652300	-6.921000
O	2.966800	-1.063900	-6.918100
O	2.248300	0.310000	-4.445500
O	2.592300	-0.405600	5.719700
O	-6.348700	-0.508800	3.293900
O	5.270600	0.781500	5.727600
O	-4.311600	1.321300	3.123100
O	-2.464300	-0.619300	4.347400
O	0.815000	0.355500	2.685900
O	4.192700	-2.595700	0.314300
O	-8.588000	-2.330600	3.337000
H	-1.052600	1.027900	1.499900
O	4.308000	-0.828200	-2.024200
O	-3.488500	2.372000	-2.150600
O	0.226400	-1.078300	5.051700
H	-0.978200	-0.035100	-1.155200
H	1.177800	-0.804000	0.078200
H	-3.430000	2.751000	-0.420200
H	1.838900	1.720300	-0.882600
H	3.226900	2.434000	0.785700

MOLECULAR INFO

Charge:	-15
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	-736.5598	eV
Kinetic Energy	991.8221	eV
Coulomb (Steric+OrbInt) Energy	-112.1920	eV
XC Energy	-1059.0529	eV
Solvation	-191.0999	eV
Total Bonding Energy	-1107.0825	eV

Fit Test

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


Sum-of-Fragments:	0.00000000103552
Orthogonalized Fragments:	0.00086407557331
SCF:	0.00064760553621

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
-0.91012368	1.71969991	6.83248247	7.10411920

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-832.69868928	-24.29837229	183.20241540	1388.02589405	138.84794399	-555.32720477

Timing

Factor
Cpu	11389.93
System	124.98
Elapsed	11582.69

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing