V02O7_0H

Title:	V02O7_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30243
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O7V2
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)

9
V02O7_0H
V	-0.319963	5.871622	2.616838
V	-0.865814	3.476909	4.977341
O	0.239100	2.241598	4.566095
O	-0.003812	4.707638	1.413128
O	-0.274818	5.092272	4.294679
O	-1.849632	6.586659	2.360457
O	-0.933789	3.653240	6.677288
O	0.895033	7.075434	2.598918
O	-2.414729	3.108959	4.368410

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	-40.7889	eV
Kinetic Energy	75.1551	eV
Coulomb (Steric+OrbInt) Energy	-5.7420	eV
XC Energy	-82.6307	eV
Solvation	-31.2191	eV
Dispersion Energy	-0.1056	eV
Total Bonding Energy	-85.3312	eV

Fit Test

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


Sum-of-Fragments:	0.00000000013763
Orthogonalized Fragments:	0.00005194344090
SCF:	0.00003309004603

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
268.95753876	55.01125141	60.35560320	-214.60917958	-328.74915115	-54.34835918

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.559864	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.984	30.604	32.391	104.979
	Internal Energy (kcal.mol-1):	0.889	0.889	17.924	19.701
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.630	34.592
	G (kJ.mol-1 // kcal.mol-1)				-8279.3 // -1978.8

Timing

Factor
Cpu	256.14
System	99.72
Elapsed	374.68

Report data

Creative Commons License

This HTML file

Creative Commons License