/PBE/Ta Ta03O10-1H

Title:	/PBE/Ta Ta03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94579
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO10Ta3
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)

14
/PBE/Ta Ta03O10-1H
Ta	6.870237	4.581353	11.299362
Ta	3.818503	6.399930	12.366439
Ta	0.579044	4.799214	11.719964
O	3.769354	8.199981	12.577790
O	3.852393	5.636674	14.004127
O	8.098118	4.911259	12.630316
O	6.195773	2.882674	11.503027
O	2.206298	5.823749	11.412569
O	-0.372055	5.550807	13.052108
O	0.947750	2.905319	12.135108
O	-0.408052	4.827753	10.208997
O	5.399134	5.932904	11.367344
O	7.701189	4.710572	9.660021
H	1.003182	2.669000	13.080518

MOLECULAR INFO

Charge:	-4
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	-75.3616	eV
Kinetic Energy	112.7278	eV
Coulomb (Steric+OrbInt) Energy	-21.0054	eV
XC Energy	-118.5688	eV
Solvation	-26.3544	eV
Total Bonding Energy	-128.5625	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014487
Orthogonalized Fragments:	0.00007264032176
SCF:	0.00010140500963

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
-84.97900393	-99.62123016	-226.43270876	261.56756719

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
783.34093014	-462.20599833	-1107.56707871	805.55167477	-1331.97591356	-1588.89260491

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.008444	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.535	35.616	56.308	137.459
	Internal Energy (kcal.mol-1):	0.889	0.889	31.430	33.207
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.088	52.050
	G (kJ.mol-1 // kcal.mol-1)				-12434.5 // -2971.9

Timing

Factor
Cpu	1088.49
System	244.48
Elapsed	1409.12

Report data

Creative Commons License

This HTML file

Creative Commons License