V02O7_2H

Title:	V02O7_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30263
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O7V2
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
V02O7_2H
V	-0.747742	5.491590	2.541122
V	-1.211803	3.101207	4.749690
O	0.469368	3.027700	5.530914
O	-1.711700	5.186381	1.229190
O	-1.489813	4.763138	4.045675
O	-0.579504	7.320906	2.795428
O	-2.322529	2.834581	5.950733
O	0.772606	4.878923	2.306306
O	-1.335999	1.948975	3.567201
H	1.147697	2.804566	4.861807
H	-1.370035	7.799068	2.474000

MOLECULAR INFO

Charge:	-2
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	-48.4659	eV
Kinetic Energy	77.9766	eV
Coulomb (Steric+OrbInt) Energy	-31.4680	eV
XC Energy	-76.4935	eV
Solvation	-8.3072	eV
Dispersion Energy	-0.1371	eV
Total Bonding Energy	-86.8951	eV

Fit Test

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


Sum-of-Fragments:	0.00000000013811
Orthogonalized Fragments:	0.00005775417516
SCF:	0.00003985894474

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
104.51840255	28.34269647	48.51271993	-54.07822652	-135.05274247	-50.44017603

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.127671	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.012	30.598	40.482	113.092
	Internal Energy (kcal.mol-1):	0.889	0.889	31.864	33.642
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.163	40.125
	G (kJ.mol-1 // kcal.mol-1)				-8381.9 // -2003.3

Timing

Factor
Cpu	698.77
System	218.86
Elapsed	967.46

Report data

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