Ta4O13_0H

Title:	Ta4O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30192
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O13Ta4
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)

17
Ta4O13_0H
Ta	1.207091	4.613001	3.360527
Ta	-0.104766	2.366170	6.981867
Ta	-1.571790	2.872590	4.020529
Ta	0.487222	5.623613	6.468361
O	-1.978985	1.404944	2.989512
O	-1.031736	6.624078	6.563918
O	-0.387871	3.707551	2.635392
O	0.280754	4.128800	7.782080
O	0.023400	3.853873	5.199888
O	2.633319	3.477175	3.451409
O	-0.820690	1.594393	8.490738
O	1.539769	5.673039	1.893503
O	1.425543	1.425426	6.656721
O	-1.546033	1.848134	5.742770
O	1.349502	6.044225	4.713778
O	-3.075249	3.899400	4.077226
O	1.749221	6.515690	7.466398

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	-102.7635	eV
Kinetic Energy	144.7366	eV
Coulomb (Steric+OrbInt) Energy	6.2267	eV
XC Energy	-158.6004	eV
Solvation	-56.5438	eV
Total Bonding Energy	-166.9444	eV

Fit Test

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


Sum-of-Fragments:	0.00000000018993
Orthogonalized Fragments:	0.00010699159522
SCF:	0.00011440777695

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
478.61814201	-44.14896353	-7.12954208	-27.20280233	-634.76033280	-451.41533968

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.005686	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.371	36.170	62.061	144.603
	Internal Energy (kcal.mol-1):	0.889	0.889	33.129	34.906
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	59.090	65.051
	G (kJ.mol-1 // kcal.mol-1)				-16139.5 // -3857.4

Timing

Factor
Cpu	1432.95
System	232.29
Elapsed	1743.05

Report data

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