V03O10_0H

Title:	V03O10_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30261
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O10V3
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)

13
V03O10_0H
V	3.274819	2.239280	11.903169
V	4.331624	5.285185	10.791495
V	3.603594	7.983575	12.663019
O	4.494731	5.124982	9.125388
O	5.830591	5.125814	11.516484
O	1.670864	1.718752	12.151938
O	3.998714	1.343265	10.651562
O	3.630937	6.918938	11.112092
O	5.057402	8.862491	12.766357
O	3.396762	7.007132	14.035272
O	2.282887	9.047578	12.492961
O	3.179854	4.043776	11.404247
O	4.171440	2.079932	13.338298

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	-61.8115	eV
Kinetic Energy	108.1907	eV
Coulomb (Steric+OrbInt) Energy	-10.8627	eV
XC Energy	-114.7564	eV
Solvation	-42.2153	eV
Dispersion Energy	-0.1901	eV
Total Bonding Energy	-121.6453	eV

Fit Test

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


Sum-of-Fragments:	0.00000000020118
Orthogonalized Fragments:	0.00006138377781
SCF:	0.00004397977815

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
1328.37811524	-522.31014515	-1195.39915146	828.44258535	-1659.68924820	-2156.82070060

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.831750	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.117	33.348	38.515	114.980
	Internal Energy (kcal.mol-1):	0.889	0.889	25.335	27.113
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	38.335	44.297
	G (kJ.mol-1 // kcal.mol-1)				-11764.5 // -2811.8

Timing

Factor
Cpu	1469.01
System	408.11
Elapsed	1981.44

Report data

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