TaO5_5H

Title:	TaO5_5H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30198
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H5O5Ta
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)

11
TaO5_5H
Ta	2.165368	1.351496	3.167037
H	1.532004	0.413703	0.900225
H	4.490692	2.211742	3.917199
O	0.765510	2.366356	4.085264
O	4.051057	1.491679	3.423710
H	1.054660	-0.095765	5.104366
H	0.556408	3.189564	3.598018
O	1.871146	0.075197	1.752319
O	1.986931	2.900346	1.936797
O	1.859739	0.046131	4.573705
H	2.675491	2.961982	1.244089

MOLECULAR INFO

Charge:	0
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	-43.2780	eV
Kinetic Energy	57.6558	eV
Coulomb (Steric+OrbInt) Energy	-23.8961	eV
XC Energy	-56.6861	eV
Solvation	-0.7288	eV
Total Bonding Energy	-66.9333	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006742
Orthogonalized Fragments:	0.00003257448795
SCF:	0.00004833565678

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
4.39915269	14.88393443	0.23585758	1.50085442	6.04570198	-5.90000711

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.675267	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.634	27.712	32.687	103.033
	Internal Energy (kcal.mol-1):	0.889	0.889	44.005	45.783
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	31.327	37.289
	G (kJ.mol-1 // kcal.mol-1)				-6392.6 // -1527.9

Timing

Factor
Cpu	262.15
System	77.10
Elapsed	359.16

Report data

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