/0_electrons/1_H+/W2O2S8H A2

Title:	/0_electrons/1_H+/W2O2S8H A2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13616
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
/0_electrons/1_H+/W2O2S8H A2
W	-1.329905	0.125280	0.122854
W	1.491817	-0.094415	0.381891
S	0.285858	1.664904	-0.561551
S	-0.114080	-1.832186	0.449800
S	-3.075017	-1.092328	-0.973498
S	-2.823263	0.906490	-1.586543
S	3.234294	1.326393	-0.424038
S	2.598480	-1.943567	-0.533173
O	-1.906279	0.650728	1.663154
O	1.799555	0.176911	2.209486
S	4.976029	0.183420	-0.085029
S	4.546068	-1.411274	-1.283695
H	1.526351	-0.492539	2.865735

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	-82.5704	eV
Kinetic Energy	66.8429	eV
Coulomb (Steric+OrbInt) Energy	9.2278	eV
XC Energy	-72.2764	eV
Solvation	-1.7979	eV
Dispersion Energy	-0.3186	eV
Total Bonding Energy	-80.8926	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162933
Orthogonalized Fragments:	0.00003787906947
SCF:	0.00011327506079

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
-27.38853151	1.25298084	5.07345774	9.63478044	-5.10477195	17.75375108

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.787750	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.614	62.095	142.036
	Internal Energy (kcal.mol-1):	0.889	0.889	27.542	29.320
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.854	56.816
	G (kJ.mol-1 // kcal.mol-1)				-7857 // -1877.9

Timing

Factor
Cpu	3678.23
System	648.85
Elapsed	4345.97

Report data

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