/Tungsten/W3O11_2H W3O11_2H

Title:	/Tungsten/W3O11_2H W3O11_2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28675
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2O11W3
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)

16
/Tungsten/W3O11_2H W3O11_2H
W	13.845512	10.668493	2.472668
O	13.264142	11.345273	0.767438
W	11.664104	11.510812	4.814266
W	9.876558	11.185179	2.145789
O	11.932632	13.074466	5.570258
O	13.974114	8.927568	2.371590
O	10.534843	11.689047	0.578352
O	8.314396	12.348145	2.112793
O	13.541990	11.160104	4.318266
O	15.492942	11.257407	2.352789
O	11.680303	10.769185	2.840845
O	11.388793	10.332914	6.080823
O	9.911289	11.807812	4.088131
O	9.198276	9.587246	1.950524
H	12.275008	11.441690	0.650347
H	8.052023	12.641326	3.008599

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	-100.2268	eV
Kinetic Energy	121.0275	eV
Coulomb (Steric+OrbInt) Energy	-32.3826	eV
XC Energy	-114.6576	eV
Solvation	-7.0448	eV
Total Bonding Energy	-133.2843	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017522
Orthogonalized Fragments:	0.00010952836398
SCF:	0.00012132921031

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
-619.02669295	-1413.31742274	-407.89019356	-251.87361726	-366.36416833	870.90031021

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.480597	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.643	34.813	63.960	144.416
	Internal Energy (kcal.mol-1):	0.889	0.889	43.740	45.517
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	55.250	61.212
	G (kJ.mol-1 // kcal.mol-1)				-12847.2 // -3070.6

Timing

Factor
Cpu	2692.58
System	490.99
Elapsed	3375.47

Report data

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