V03O10_2H

Title:	V03O10_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30257
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O10V3
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)

15
V03O10_2H
V	3.155573	2.424533	12.235943
V	4.602619	5.263763	11.509861
V	2.919251	7.918274	12.454213
O	4.907582	4.650549	9.997682
O	5.976693	5.979570	12.106024
O	2.540969	1.806797	13.646302
O	1.932585	2.787348	11.179277
O	3.257569	6.497745	11.359802
O	3.218997	7.532334	14.036953
O	1.332313	8.354164	12.252176
O	4.019217	9.344912	12.008200
O	4.121838	3.916725	12.653377
O	4.244115	1.160159	11.424632
H	4.643326	0.561118	12.086741
H	3.596850	9.920695	11.339865

MOLECULAR INFO

Charge:	-3
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	-69.6392	eV
Kinetic Energy	111.1075	eV
Coulomb (Steric+OrbInt) Energy	-39.5637	eV
XC Energy	-108.6492	eV
Solvation	-16.1986	eV
Dispersion Energy	-0.2211	eV
Total Bonding Energy	-123.1643	eV

Fit Test

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


Sum-of-Fragments:	0.00000000020169
Orthogonalized Fragments:	0.00009463685381
SCF:	0.00005643290959

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
820.63339686	-293.76176426	-656.02884331	533.32467059	-1034.44446525	-1353.95806745

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.403476	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.136	33.262	53.974	130.372
	Internal Energy (kcal.mol-1):	0.889	0.889	40.462	42.240
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.807	53.769
	G (kJ.mol-1 // kcal.mol-1)				-11867 // -2836.3

Timing

Factor
Cpu	896.79
System	264.61
Elapsed	1215.84

Report data

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