Ta3O10_0H

Title:	Ta3O10_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30190
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O10Ta3
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

13
Ta3O10_0H
Ta	3.125000	1.730500	11.851500
Ta	3.851700	5.262100	10.852100
Ta	4.133100	8.450300	12.784100
O	3.283600	5.588600	9.155900
O	5.644800	5.000500	10.805000
O	3.652400	0.866600	10.313700
O	4.356300	1.403700	13.181400
O	3.415300	6.780200	11.969100
O	4.935700	9.501000	11.503000
O	5.363200	8.048900	14.094300
O	2.729400	9.377700	13.537000
O	2.951800	3.688400	11.527700
O	1.481900	1.082100	12.377600

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	-71.5120	eV
Kinetic Energy	112.0559	eV
Coulomb (Steric+OrbInt) Energy	-7.5299	eV
XC Energy	-121.5086	eV
Solvation	-39.3755	eV
Total Bonding Energy	-127.8700	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014465
Orthogonalized Fragments:	0.00010178097411
SCF:	0.00011192139214

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
1336.02496139	-574.39977943	-1242.90275631	761.40461624	-1669.77005284	-2097.42957763

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.728715	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.530	35.607	60.075	141.212
	Internal Energy (kcal.mol-1):	0.889	0.889	25.093	26.871
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.223	51.184
	G (kJ.mol-1 // kcal.mol-1)				-12398.8 // -2963.4

Timing

Factor
Cpu	503.53
System	135.26
Elapsed	670.24

Report data

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