/PBE/V V01O05-5H

Title:	/PBE/V V01O05-5H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94679
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H5O5V
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)

11
/PBE/V V01O05-5H
H	5.449970	6.117296	10.874306
V	5.185315	8.101268	9.029759
H	2.808732	8.036468	8.893645
H	7.753565	7.393781	9.694295
O	6.014117	9.508291	9.145014
O	5.154122	7.570414	7.479452
O	7.037725	6.863063	9.287093
H	7.354130	6.693551	8.375800
O	5.021478	6.998158	10.865586
H	4.077610	6.845102	11.078638
O	3.439726	8.569080	9.419571

MOLECULAR INFO

Charge:	0
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	-38.6381	eV
Kinetic Energy	54.4390	eV
Coulomb (Steric+OrbInt) Energy	-25.0036	eV
XC Energy	-53.5457	eV
Solvation	-1.4106	eV
Total Bonding Energy	-64.1590	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008630
Orthogonalized Fragments:	0.00003827161052
SCF:	0.00003932735597

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
1.93094200	-8.25995390	4.64367316	9.67052614

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
43.39694187	-32.27816438	45.43070709	-142.40836596	-49.92533441	99.01142408

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.810591	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	40.634	27.560	28.143	96.337
	Internal Energy (kcal.mol-1):	0.889	0.889	46.823	48.601
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.740	34.702
	G (kJ.mol-1 // kcal.mol-1)				-6104.8 // -1459.1

Timing

Factor
Cpu	257.50
System	89.29
Elapsed	363.91

Report data

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