/B3LYP/Ta Ta09O27-0H

Title:	/B3LYP/Ta Ta09O27-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93870
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	O27Ta9
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

36
/B3LYP/Ta Ta09O27-0H
O	5.137000	7.370300	10.879100
O	3.862000	4.917100	6.048200
Ta	4.641300	6.820500	6.116700
O	8.523200	4.716300	8.126300
O	6.424100	5.994700	6.418900
O	5.277900	8.431600	7.096200
O	4.699900	7.313100	4.379800
Ta	3.790200	4.057400	7.780300
O	6.322000	4.931600	10.180100
O	2.771300	7.347800	6.672200
O	3.708600	3.831200	9.846400
O	1.982100	5.071400	8.194000
O	5.373100	2.210600	12.362200
Ta	5.422800	8.324400	9.077800
Ta	2.305100	7.112200	8.551800
O	7.065400	7.228300	8.847200
O	6.067100	9.942700	9.556600
Ta	4.557300	5.534100	10.687500
O	2.569700	6.202000	10.422100
O	4.516900	0.569900	9.135500
Ta	1.388900	4.377200	10.179700
Ta	2.823300	1.235500	9.355100
O	3.080500	2.339900	7.530500
O	-0.312200	5.012400	10.307200
O	1.176300	2.634500	9.462800
O	2.843400	1.342300	11.333200
O	1.776200	-0.203500	8.961200
Ta	6.827900	5.338800	8.257700
O	0.645200	7.811600	8.635200
O	4.519700	6.078800	8.491700
O	5.692700	3.721600	7.796800
O	3.422300	8.599300	9.138800
Ta	3.637200	2.795000	12.423400
O	4.369600	4.814800	12.409100
O	1.836200	3.900400	11.959700
O	3.153300	2.425300	14.141500

MOLECULAR INFO

Charge:	-9
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	-260.1158	eV
Kinetic Energy	364.6414	eV
Coulomb (Steric+OrbInt) Energy	-5.9398	eV
XC Energy	-404.3773	eV
Solvation	-105.1942	eV
Total Bonding Energy	-410.9857	eV

Fit Test

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


Sum-of-Fragments:	0.00000000038694
Orthogonalized Fragments:	0.00030120794572
SCF:	0.00023163016310

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
-168.62785870	-202.38270563	-404.69999445	482.88321546

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1323.42530647	-941.89127270	-1711.49530278	852.98975273	-1987.66370321	-2176.41505920

Timing

Factor
Cpu	1441.90
System	40.59
Elapsed	1491.70

Report data

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