/B3LYP/Ta Ta08O25-4H

Title:	/B3LYP/Ta Ta08O25-4H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93872
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H4O25Ta8
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

37
/B3LYP/Ta Ta08O25-4H
O	-6.641500	-1.567700	-3.027400
Ta	-0.959000	-3.753100	-0.376800
O	-8.002900	-0.098500	-0.964100
Ta	-7.403100	-3.425200	-2.537000
O	-4.522100	-2.346600	1.259000
O	-2.945000	-3.957100	-0.638400
O	-8.133700	-1.079000	1.591000
O	-5.703900	1.093600	-2.275700
O	0.118900	-2.727400	-1.423800
O	-3.161800	-0.187400	2.405200
O	-0.546100	-5.575400	-1.066600
O	-7.817800	-4.099200	-4.149600
O	-1.738600	-1.595100	0.156700
O	-7.801900	-4.920200	-1.299900
O	-5.591900	-0.039000	0.666500
Ta	-3.437300	-0.561000	0.476200
Ta	-6.382100	-1.814600	1.980400
O	-4.353900	-1.386400	-1.167300
O	-8.185000	-6.190100	1.358900
Ta	-6.203000	-0.464200	-1.544400
O	-9.024700	-2.488100	-1.939200
H	-1.062700	-1.133000	-0.382200
H	-2.782400	0.699500	2.556400
O	-6.966200	-3.600500	2.299300
O	-9.192700	-3.473900	0.648700
Ta	-4.776400	-3.448700	-0.525400
O	-6.052900	-1.165900	3.617300
O	-2.975500	1.029900	-0.159500
H	-0.461600	-5.622400	-2.037800
O	-10.696300	-0.968800	0.028600
O	-0.308100	-3.930700	1.295000
O	-5.579900	-4.916500	0.364800
Ta	-7.617700	-4.641600	0.650500
O	-6.689700	-2.486700	-0.326600
Ta	-9.035600	-1.636900	-0.128900
O	-5.409500	-3.875700	-2.277300
H	-5.841800	0.854700	0.973100

MOLECULAR INFO

Charge:	-6
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	-243.2622	eV
Kinetic Energy	345.5981	eV
Coulomb (Steric+OrbInt) Energy	-69.0282	eV
XC Energy	-370.1095	eV
Solvation	-48.3687	eV
Total Bonding Energy	-385.1705	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035503
Orthogonalized Fragments:	0.00028959037873
SCF:	0.00023587435390

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
169.34697825	78.11824868	7.37831150	186.64216914

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-801.35746809	-496.64867244	-70.99257702	288.59059189	0.60668388	512.76687620

Timing

Factor
Cpu	1204.46
System	34.14
Elapsed	1246.99

Report data

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