/PBE/V V04O13-1H

Title:	/PBE/V V04O13-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94664
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO13V4
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)

18
/PBE/V V04O13-1H
V	0.926957	4.894591	3.261915
V	-0.835756	2.460200	7.426413
V	-1.079021	2.728537	3.986559
V	0.858477	5.242309	6.279017
O	-0.662700	1.115151	3.783927
O	0.145315	6.647356	6.863345
O	-0.176446	3.491786	2.589187
O	-0.360465	4.094168	7.605633
O	0.015204	4.074135	4.930641
O	2.379321	4.415468	2.554680
O	-1.748384	1.961757	8.736359
O	0.274593	6.187119	2.403906
O	0.689684	1.366649	7.371034
O	-1.725207	2.288821	5.973071
O	1.652525	5.848592	4.746713
O	-2.676025	2.995591	3.537324
O	2.206499	4.829674	7.190200
H	1.246429	1.678255	6.628347

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	-91.0864	eV
Kinetic Energy	140.7789	eV
Coulomb (Steric+OrbInt) Energy	-21.2090	eV
XC Energy	-144.9161	eV
Solvation	-40.9732	eV
Total Bonding Energy	-157.4058	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026594
Orthogonalized Fragments:	0.00012192391884
SCF:	0.00006610432274

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
0.70159329	-94.54813714	-122.83990107	155.01446308

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
405.12638893	-42.08608438	16.88590737	-35.34684747	-521.37214276	-369.77954146

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.390176	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.944	34.184	59.103	137.231
	Internal Energy (kcal.mol-1):	0.889	0.889	41.644	43.421
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	58.963	64.925
	G (kJ.mol-1 // kcal.mol-1)				-15174.4 // -3626.8

Timing

Factor
Cpu	1567.59
System	354.41
Elapsed	2010.90

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