/PBE/V V03O10-0H

Title:	/PBE/V V03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94671
Program:	ADF 2019
Author:	Buils, Jordi
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
/PBE/V V03O10-0H
V	3.201726	2.168337	11.846495
V	4.356619	5.252967	10.898686
V	3.651332	8.075059	12.632320
O	4.598393	5.083430	9.244013
O	5.822207	5.102386	11.691723
O	1.576701	1.693761	12.041971
O	3.910495	1.327808	10.549257
O	3.630063	6.882468	11.177767
O	5.086143	8.989507	12.589962
O	3.530139	7.220937	14.094723
O	2.299961	9.094324	12.436139
O	3.187076	4.006422	11.470878
O	4.073365	1.883293	13.278349

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	-61.7161	eV
Kinetic Energy	107.8866	eV
Coulomb (Steric+OrbInt) Energy	-10.9119	eV
XC Energy	-114.7150	eV
Solvation	-42.0306	eV
Total Bonding Energy	-121.4870	eV

Fit Test

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


Sum-of-Fragments:	0.00000000020119
Orthogonalized Fragments:	0.00006127271530
SCF:	0.00004389525472

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
-90.09648373	-122.19930211	-287.64305280	325.25155133

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1328.53144389	-527.06486307	-1194.77282022	816.00629471	-1662.03431151	-2144.53773860

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.829538	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.117	33.388	43.905	120.410
	Internal Energy (kcal.mol-1):	0.889	0.889	25.907	27.684
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	40.364	46.326
	G (kJ.mol-1 // kcal.mol-1)				-11753.6 // -2809.2

Timing

Factor
Cpu	1379.49
System	380.02
Elapsed	1855.09

Report data

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