/PBE/V V03O09-2H

Title:	/PBE/V V03O09-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94672
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2O9V3
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 V03O09-2H
V	-1.160346	-0.581882	1.375795
O	3.272793	-1.428555	0.992354
V	-0.433315	-1.367759	-1.433356
V	1.929117	-0.821922	0.341766
O	-1.696174	1.073066	0.940906
O	-1.533657	-1.692285	0.038391
O	-1.917944	-1.023379	2.727794
O	1.267733	-1.913422	-0.895610
O	0.636971	-0.633284	1.599685
O	-0.949127	-2.047422	-2.824849
O	-0.339660	0.290484	-1.545351
O	2.328675	0.759182	-0.402355
H	1.527629	1.025020	-0.926049
H	-1.337050	1.245285	0.030444

MOLECULAR INFO

Charge:	-1
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	-72.7000	eV
Kinetic Energy	98.4312	eV
Coulomb (Steric+OrbInt) Energy	-42.3640	eV
XC Energy	-89.2513	eV
Solvation	-1.9980	eV
Total Bonding Energy	-107.8822	eV

Fit Test

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


Sum-of-Fragments:	0.00000000019121
Orthogonalized Fragments:	0.00009979599002
SCF:	0.00005528114154

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
-0.19760917	5.96269662	0.15613787	5.96801302

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.86323989	0.16348097	-0.94802635	10.89441133	-6.20492431	-6.03117144

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.381467	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.981	32.108	47.335	122.424
	Internal Energy (kcal.mol-1):	0.889	0.889	39.430	41.208
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.391	51.352
	G (kJ.mol-1 // kcal.mol-1)				-10386.9 // -2482.5

Timing

Factor
Cpu	924.23
System	232.22
Elapsed	1213.83

Report data

Creative Commons License

This HTML file

Creative Commons License