/0_electrons/2_H+/W2O2S8H2 BB2

Title:	/0_electrons/2_H+/W2O2S8H2 BB2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13598
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	H2O2S8W2
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)

14
/0_electrons/2_H+/W2O2S8H2 BB2
W	-1.389601	0.125981	0.159284
W	1.405035	-0.193336	0.469304
S	0.213575	1.750807	-0.158353
S	-0.240002	-1.866528	0.002860
S	-2.925972	-0.550702	-1.504490
S	-3.108867	1.490997	-1.138852
S	3.128734	1.157740	-0.536522
S	2.778393	-2.241380	-0.068122
O	-2.073818	0.214560	1.739684
O	1.626043	-0.123798	2.167724
S	4.894163	0.125933	-0.044849
S	4.681741	-1.639730	-1.001607
H	-2.293357	1.994463	-2.105377
H	2.195504	-2.571405	-1.244797

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	-85.5593	eV
Kinetic Energy	64.7020	eV
Coulomb (Steric+OrbInt) Energy	9.4314	eV
XC Energy	-67.3661	eV
Solvation	-1.0160	eV
Dispersion Energy	-0.3572	eV
Total Bonding Energy	-80.1652	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162970
Orthogonalized Fragments:	0.00004306124796
SCF:	0.00011621042936

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
4.87182423	-21.81992961	7.24794023	6.51773743	-0.97335930	-11.38956166

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.001428	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.685	56.927	136.945
	Internal Energy (kcal.mol-1):	0.889	0.889	31.865	33.642
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.500	55.462
	G (kJ.mol-1 // kcal.mol-1)				-7762.4 // -1855.2

Timing

Factor
Cpu	4030.27
System	710.32
Elapsed	4759.71

Report data

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