/Tungsten/W2O7_1H W2O7_1H

Title:	/Tungsten/W2O7_1H W2O7_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28679
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO7W2
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)

10
/Tungsten/W2O7_1H W2O7_1H
W	-0.230998	5.962141	2.458295
W	-0.906805	3.430094	5.067975
O	-0.187158	1.686114	4.887096
O	0.630211	5.370945	1.035582
O	-0.102171	4.652314	3.905442
O	-1.909006	6.269551	2.012106
O	-0.603100	3.926916	6.706935
O	0.501263	7.486159	2.965010
O	-2.623704	3.413283	4.817583
H	-0.645775	1.074806	4.272628

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	-61.6937	eV
Kinetic Energy	75.0559	eV
Coulomb (Steric+OrbInt) Energy	-24.8025	eV
XC Energy	-68.9092	eV
Solvation	-2.9324	eV
Total Bonding Energy	-83.2819	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011256
Orthogonalized Fragments:	0.00008975347161
SCF:	0.00009852494827

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
90.56348663	18.21413269	15.13774952	-120.83948744	-96.82640195	30.27600081

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.816932	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.399	32.245	30.178	106.822
	Internal Energy (kcal.mol-1):	0.889	0.889	23.674	25.452
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.053	34.014
	G (kJ.mol-1 // kcal.mol-1)				-8059.8 // -1926.3

Timing

Factor
Cpu	952.06
System	171.24
Elapsed	1175.69

Report data

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