/B3LYP/Ta Ta24O72-10H

ATOM INFO

Atomic coordinates [Å]

106
/B3LYP/Ta Ta24O72-10H
O	5.018900	9.163500	-1.312200
O	5.001100	-4.399500	-1.439800
O	-7.989200	-0.106500	-1.373700
O	2.585300	-4.784800	4.548000
O	0.071100	8.077800	-0.632600
Ta	-2.499500	2.631500	-1.739100
O	0.908500	-3.075900	3.289600
O	8.015600	-4.180400	-1.868600
O	5.754400	-8.691000	1.272800
O	4.185600	-6.573400	2.773600
Ta	3.564600	-4.724000	-0.264000
Ta	3.840100	-4.744200	3.242500
O	0.667000	6.930600	1.981700
Ta	1.959700	-2.651600	1.658800
O	5.521500	-4.456900	4.108700
Ta	-3.696900	-0.496200	0.194200
Ta	-6.429100	-1.040100	1.848900
O	-4.395500	-1.716300	-1.260200
O	-8.540400	-5.307600	2.475200
Ta	-6.223400	-0.722400	-1.773000
O	6.259800	-2.357700	-0.157800
O	6.668300	-6.240300	-0.191600
Ta	0.971100	3.539200	0.181900
Ta	5.164500	-2.168900	1.374500
Ta	5.557100	-6.916500	1.309100
Ta	-4.995000	-3.485200	-0.099300
O	-6.004200	-0.023400	3.256200
O	-0.637800	9.755800	-3.039600
H	1.052400	-4.814100	-1.213400
O	-10.753700	-0.498300	-0.214000
O	7.971100	-4.152500	1.107400
O	-5.865600	-4.578700	1.153800
Ta	-7.880900	-4.058600	1.375300
Ta	3.485100	1.168200	1.753200
Ta	-9.146700	-1.287100	-0.181700
O	-0.817700	6.705500	-2.805000
Ta	6.861600	-4.309000	-0.511300
Ta	-1.281000	-3.703400	0.299900
Ta	-7.640800	-3.749400	-2.033500
Ta	1.147100	6.769500	0.267100
Ta	0.116100	5.086500	-2.574400
Ta	7.171500	-4.347900	2.911400
O	3.377100	-2.625400	0.204700
O	3.043500	6.273100	-6.119400
O	8.546700	-4.236800	4.043900
O	1.775500	6.287800	-2.003500
O	4.704000	2.527500	1.212500
Ta	0.417100	8.371300	-2.618900
Ta	3.395800	4.660200	-1.642500
Ta	3.675300	8.021700	-1.626400
Ta	2.545200	6.356600	-4.400800
O	2.418800	-4.596600	1.552300
H	4.661500	2.830100	0.214600
O	-9.374900	-2.832000	1.052800
O	-1.132100	-4.430200	2.074400
O	-5.665200	-4.306100	-1.665400
O	-6.738000	-2.135200	-2.938900
O	-8.154800	-0.363300	1.320900
O	2.025900	-0.548800	1.716900
O	-2.908300	0.096900	1.919900
O	-3.489400	2.018900	-3.259500
O	1.197200	7.798700	-4.351400
O	-7.096600	-2.658700	2.632700
O	-5.558000	0.550100	-2.881000
O	-0.115500	5.172800	-0.412300
O	-8.136000	-4.774400	-3.416400
H	-4.341100	1.443800	-3.119400
O	0.028300	3.669700	1.918800
O	3.660500	-2.639100	2.823200
O	-1.920500	-1.746000	-0.173900
O	5.098000	-4.347500	1.302300
O	-2.849900	0.896900	-0.766200
O	-1.278500	3.766800	-2.766000
O	3.551600	4.781000	-3.532600
O	2.136800	9.178900	-2.121800
O	1.521800	3.598900	-1.773300
O	-0.666100	2.333100	-0.576900
O	6.527000	-2.395700	2.657200
O	0.941000	5.031200	-4.270700
O	-8.112400	-4.820900	-0.439600
O	-5.516300	0.170500	0.185600
O	1.946000	1.980200	0.778500
O	3.857600	7.544100	-3.553900
O	4.482300	3.269100	-1.205600
O	6.934900	-6.272500	2.570800
O	2.786600	7.778900	0.175300
O	4.468900	6.187900	-1.229700
O	2.366500	4.884000	0.354300
O	2.053200	-4.815100	-1.416100
O	-6.766800	-2.332400	-0.153000
O	3.948600	-6.543500	0.076300
O	-4.558300	-1.974000	1.365500
O	-3.151900	-4.114500	-0.006100
O	0.376900	-2.573500	0.606700
O	4.759000	-0.306600	1.452700
O	-9.181200	-2.577000	-1.699700
H	-1.111000	-1.203900	-0.081500
O	3.364500	1.482100	3.487700
O	-3.547300	3.750200	-0.861500
O	-0.512200	-4.789100	-0.905800
H	-0.903500	1.637100	0.066000
H	1.237100	-0.173400	1.277600
H	-2.545700	1.003000	1.922600
H	0.303900	3.016700	2.590500
H	1.409800	-3.682600	3.924100
H	-0.409300	-4.007100	2.639000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-739.3156	eV
Kinetic Energy	994.3518	eV
Coulomb (Steric+OrbInt) Energy	-141.7258	eV
XC Energy	-1055.9180	eV
Solvation	-165.0473	eV
Total Bonding Energy	-1107.6549	eV

Fit Test

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


Sum-of-Fragments:	0.00000000103565
Orthogonalized Fragments:	0.00079112879235
SCF:	0.00063401407522

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
8.29819027	-9.02640517	14.05592349	18.65220998

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-759.93852697	-165.75758194	-110.87977644	-439.48572465	495.17347970	1199.42425162

Timing

Factor
Cpu	11086.52
System	122.27
Elapsed	11278.66

Report data

This HTML file

Title:	/B3LYP/Ta Ta24O72-10H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93861
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H10O72Ta24
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

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

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

Charge:	-14
Multiplicity:	1