/Tungsten/W2O7_2H W2O7_2H

Title:	/Tungsten/W2O7_2H W2O7_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28678
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O7W2
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
/Tungsten/W2O7_2H W2O7_2H
W	-0.535156	5.805971	2.381225
W	-1.065439	3.038999	4.788282
O	0.362309	2.365257	5.821299
O	-1.438605	5.130826	1.070586
O	-0.640556	4.660285	3.893163
O	-1.109902	7.565548	2.746538
O	-2.369935	3.333781	5.889694
O	1.117977	5.920582	1.875448
O	-1.599085	1.857436	3.644139
H	0.938566	1.685018	5.411091
H	-2.039627	7.793331	2.530602

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	-65.4091	eV
Kinetic Energy	72.6679	eV
Coulomb (Steric+OrbInt) Energy	-23.3788	eV
XC Energy	-65.0601	eV
Solvation	-1.2651	eV
Total Bonding Energy	-82.4451	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011274
Orthogonalized Fragments:	0.00009205515845
SCF:	0.00010134903989

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
-10.77692081	-18.52327105	14.88551632	18.60896019	12.68229681	-7.83203938

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.085765	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.405	32.284	38.191	114.880
	Internal Energy (kcal.mol-1):	0.889	0.889	31.078	32.856
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.008	38.969
	G (kJ.mol-1 // kcal.mol-1)				-7958.1 // -1902

Timing

Factor
Cpu	926.41
System	163.06
Elapsed	1139.35

Report data

Creative Commons License

This HTML file

Creative Commons License