Ta4O13_1H

Title:	Ta4O13_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30191
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO13Ta4
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

18
Ta4O13_1H
Ta	1.228243	4.377584	3.490004
Ta	-0.228721	2.378207	6.942481
Ta	-1.710597	2.962279	4.068906
Ta	0.408194	5.574624	6.478367
O	-2.017884	1.427376	3.128695
O	-0.945249	6.775694	6.572776
O	-0.471663	3.791198	2.704974
O	-0.098413	4.092015	7.811948
O	-0.134593	3.862424	5.249444
O	2.299236	2.964371	4.029213
O	-0.429035	1.248643	8.347213
O	2.053534	5.076851	2.014411
O	1.431012	1.709024	6.171044
O	-1.810463	2.029524	5.905280
O	1.311982	5.916426	4.707054
O	-3.218478	3.965964	3.994589
O	1.777059	6.211605	7.506877
H	1.748910	2.222322	5.326588

MOLECULAR INFO

Charge:	-5
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	-108.4992	eV
Kinetic Energy	146.6563	eV
Coulomb (Steric+OrbInt) Energy	-10.7478	eV
XC Energy	-156.1831	eV
Solvation	-39.4502	eV
Total Bonding Energy	-168.2240	eV

Fit Test

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


Sum-of-Fragments:	0.00000000019046
Orthogonalized Fragments:	0.00011067746088
SCF:	0.00011882455456

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
388.36162197	-27.59066015	4.05903266	-29.59532158	-540.48010963	-358.76630039

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.315813	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.374	36.052	78.094	160.520
	Internal Energy (kcal.mol-1):	0.889	0.889	42.210	43.988
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	67.462	73.424
	G (kJ.mol-1 // kcal.mol-1)				-16244.9 // -3882.6

Timing

Factor
Cpu	2054.00
System	301.52
Elapsed	2471.04

Report data

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