/PBE/Ta Ta04O13-1H

Title:	/PBE/Ta Ta04O13-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94575
Program:	ADF 2019
Author:	Buils, Jordi
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
/PBE/Ta Ta04O13-1H
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

Dipole moment

X	Y	Z	Total
1.26717479	-93.24846880	-123.66588025	154.88748369

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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