/2_electrons/1_H+/W2O2S8H A1

Title:	/2_electrons/1_H+/W2O2S8H A1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13530
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	HO2S8W2
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)

13
/2_electrons/1_H+/W2O2S8H A1
W	-1.437389	0.099992	-0.052996
W	1.510505	-0.091643	0.354275
S	0.187783	1.483709	-0.886147
S	-0.116368	-1.841363	0.557938
S	-2.335383	-0.988849	-1.772485
S	-3.011564	1.756010	0.215628
S	3.166062	1.094236	-0.950514
S	2.817544	-2.074035	0.186034
O	-1.859607	-0.084729	1.951624
O	1.708334	0.554533	1.948810
S	5.021684	0.291256	-0.294205
S	4.771702	-1.685168	-0.722079
H	-1.292402	-0.817525	2.266066

MOLECULAR INFO

Charge:	-3
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	-75.6701	eV
Kinetic Energy	73.6195	eV
Coulomb (Steric+OrbInt) Energy	13.2250	eV
XC Energy	-84.6225	eV
Solvation	-14.7268	eV
Dispersion Energy	-0.3295	eV
Total Bonding Energy	-88.5044	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162910
Orthogonalized Fragments:	0.00003527181117
SCF:	0.00011402729780

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-59.23346836	23.87528361	-1.20709031	24.45436865	-5.74727834	34.77909971

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.799736	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.691	66.493	146.512
	Internal Energy (kcal.mol-1):	0.889	0.889	28.219	29.997
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.460	58.422
	G (kJ.mol-1 // kcal.mol-1)				-8594.2 // -2054.1

Timing

Factor
Cpu	7573.03
System	446.06
Elapsed	8495.20

Report data

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