V04O13_1H

Title:	V04O13_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30252
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO13V4
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)

18
V04O13_1H
V	1.131812	5.361971	6.103474
V	0.010179	1.393335	4.245851
V	-1.073729	2.933078	7.104076
V	0.091670	5.713851	3.521972
O	-2.524559	3.766601	7.207845
O	0.363348	4.634396	2.209492
O	0.328848	4.013906	7.237122
O	-0.474536	2.196989	2.677855
O	-0.497031	4.880388	4.939482
O	0.880312	6.725059	7.023844
O	1.588216	1.749232	4.614320
O	2.700222	4.832992	6.324307
O	-0.164332	-0.254876	4.002365
O	-1.106101	1.879194	5.592093
O	1.575840	6.233251	4.338122
O	-0.976486	1.884119	8.412001
O	-0.890939	7.011731	3.055828
H	-0.105635	3.150387	2.557357

MOLECULAR INFO

Charge:	-5
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	-89.9389	eV
Kinetic Energy	142.4247	eV
Coulomb (Steric+OrbInt) Energy	-25.6005	eV
XC Energy	-144.6055	eV
Solvation	-40.3765	eV
Dispersion Energy	-0.4046	eV
Total Bonding Energy	-158.5013	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026559
Orthogonalized Fragments:	0.00010603925494
SCF:	0.00006574464263

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
424.98020940	-19.15511602	2.43385782	-59.92931909	-531.01076554	-365.05089032

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.412496	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.944	34.384	67.668	145.996
	Internal Energy (kcal.mol-1):	0.889	0.889	42.863	44.641
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	60.740	66.702
	G (kJ.mol-1 // kcal.mol-1)				-15285.9 // -3653.4

Timing

Factor
Cpu	5902.70
System	437.84
Elapsed	6623.34

Report data

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