/PBE/V V03O10-1H

Title:	/PBE/V V03O10-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94670
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HO10V3
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)

14
/PBE/V V03O10-1H
V	3.094360	2.395747	12.167090
V	4.727402	5.195764	11.514979
V	3.239554	8.049600	12.525515
O	4.968379	4.604424	9.973314
O	6.180885	5.714468	12.147489
O	2.432094	1.788509	13.564234
O	1.900068	2.803086	11.090035
O	3.538203	6.525670	11.436850
O	3.471124	7.652228	14.157909
O	1.627197	8.519144	12.257009
O	4.300742	9.286828	12.048369
O	4.102403	3.835309	12.607549
O	4.141193	1.081434	11.366798
H	4.497459	0.466307	12.038111

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	-65.6405	eV
Kinetic Energy	109.7039	eV
Coulomb (Steric+OrbInt) Energy	-26.6312	eV
XC Energy	-111.7181	eV
Solvation	-27.9926	eV
Total Bonding Energy	-122.2786	eV

Fit Test

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


Sum-of-Fragments:	0.00000000020135
Orthogonalized Fragments:	0.00007642457588
SCF:	0.00005032958539

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
-67.83467388	-114.24918497	-233.01117732	268.23241415

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1153.34428439	-460.20685771	-907.35333665	566.48785809	-1564.67017831	-1719.83214248

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.115071	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.127	33.321	52.583	129.032
	Internal Energy (kcal.mol-1):	0.889	0.889	33.480	35.257
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.127	51.089
	G (kJ.mol-1 // kcal.mol-1)				-11809.1 // -2822.4

Timing

Factor
Cpu	945.09
System	270.96
Elapsed	1276.04

Report data

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