/2_electrons/2_H+/W2O2S8H2 BC3

Title:	/2_electrons/2_H+/W2O2S8H2 BC3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13503
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
/2_electrons/2_H+/W2O2S8H2 BC3
W	-1.419590	0.160592	0.386997
W	1.454022	-0.028514	0.240672
S	0.103367	2.025597	0.387083
S	-0.154597	-1.705764	-0.161647
S	-3.213730	-0.676895	-0.947068
S	-2.989788	1.413053	-0.898427
S	2.843458	1.220472	-1.280880
S	2.745443	-1.891263	-0.635802
O	-1.855521	0.072862	2.053407
O	1.992757	0.005055	1.884126
S	5.631430	-1.265414	1.101408
S	4.812944	-1.518012	-0.775806
H	2.374596	2.490749	-1.184363
H	-0.018891	2.537347	-0.863792

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	-80.0214	eV
Kinetic Energy	73.3573	eV
Coulomb (Steric+OrbInt) Energy	6.3363	eV
XC Energy	-80.2760	eV
Solvation	-7.1998	eV
Dispersion Energy	-0.3806	eV
Total Bonding Energy	-88.1842	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162939
Orthogonalized Fragments:	0.00004060348042
SCF:	0.00011010619140

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
-120.54703446	42.39783527	-19.01975766	66.88812804	0.88490389	53.65890642

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.956912	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.820	66.032	146.185
	Internal Energy (kcal.mol-1):	0.889	0.889	31.802	33.579
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.820	58.782
	G (kJ.mol-1 // kcal.mol-1)				-8547.9 // -2043

Timing

Factor
Cpu	5719.01
System	2177.23
Elapsed	7923.07

Report data

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