/Tungsten/W4O13_0H W4O13_0H

Title:	/Tungsten/W4O13_0H W4O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28706
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O13W4
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)

17
/Tungsten/W4O13_0H W4O13_0H
W	1.094684	4.763198	3.282896
W	-0.388037	2.332073	7.258366
W	-1.389594	2.787710	4.000658
W	0.645998	5.512214	6.420910
O	-1.491303	1.184036	3.316118
O	-0.524541	6.786686	6.597702
O	-0.257858	3.531262	2.622491
O	-0.087926	4.134984	7.652566
O	0.042181	4.024227	4.998091
O	2.597120	3.938922	2.951601
O	-1.033971	1.557155	8.680864
O	0.890052	6.000091	2.059969
O	1.109048	1.537674	6.835010
O	-1.634053	2.163329	5.876251
O	1.539078	5.944440	4.763079
O	-2.921985	3.560840	3.715683
O	1.989807	5.913263	7.462362

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	-122.9856	eV
Kinetic Energy	140.3355	eV
Coulomb (Steric+OrbInt) Energy	-35.2490	eV
XC Energy	-128.8271	eV
Solvation	-6.4530	eV
Total Bonding Energy	-153.1792	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021478
Orthogonalized Fragments:	0.00015374377080
SCF:	0.00015376613302

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
157.13223341	-24.79599325	-10.95049285	-25.62057274	-203.78932454	-131.51166067

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.129885	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.409	36.218	74.826	157.453
	Internal Energy (kcal.mol-1):	0.889	0.889	37.051	38.829
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	61.820	67.782
	G (kJ.mol-1 // kcal.mol-1)				-14811 // -3539.9

Timing

Factor
Cpu	5239.80
System	517.24
Elapsed	6010.26

Report data

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