V04O13_0H

Title:	V04O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30253
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O13V4
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)

17
V04O13_0H
V	0.937059	4.879333	3.286605
V	-0.585781	2.443265	7.300106
V	-1.151287	2.731557	4.003110
V	0.792268	5.357666	6.323196
O	-1.018471	1.096206	3.593307
O	-0.103272	6.743260	6.673060
O	-0.040589	3.372302	2.656510
O	-0.224778	4.158117	7.545937
O	0.086655	4.077751	4.918846
O	2.419235	4.482245	2.551758
O	-1.450884	1.881321	8.655631
O	0.163664	6.120637	2.431399
O	0.833019	1.530660	7.103689
O	-1.639244	2.317873	5.880355
O	1.644862	5.862107	4.747002
O	-2.660907	3.313260	3.531839
O	2.177150	5.304543	7.292267

MOLECULAR INFO

Charge:	-6
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	-87.5255	eV
Kinetic Energy	138.9007	eV
Coulomb (Steric+OrbInt) Energy	-0.6411	eV
XC Energy	-147.8869	eV
Solvation	-59.1726	eV
Dispersion Energy	-0.3504	eV
Total Bonding Energy	-156.6758	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026572
Orthogonalized Fragments:	0.00010393229798
SCF:	0.00006000623925

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
488.57781441	-49.31385622	0.61879273	-23.18210306	-618.00347259	-465.39571135

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.113064	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.936	34.139	57.848	135.923
	Internal Energy (kcal.mol-1):	0.889	0.889	35.198	36.976
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	58.114	64.075
	G (kJ.mol-1 // kcal.mol-1)				-15129.3 // -3616

Timing

Factor
Cpu	1727.87
System	383.40
Elapsed	2211.28

Report data

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