/2_electrons/2_H+/W2O2S8H2 BC4

Title:	/2_electrons/2_H+/W2O2S8H2 BC4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13502
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 BC4
W	-1.480625	0.220982	0.407965
W	1.421283	-0.007214	0.385347
S	0.066972	1.891318	-0.000286
S	-0.244756	-1.837668	0.360947
S	-3.148669	-0.724837	-1.012302
S	-3.093926	1.374714	-0.919092
S	3.110340	1.391864	-0.629396
S	2.608353	-1.807986	-0.723892
O	-1.970776	0.276777	2.060203
O	1.847414	-0.070780	2.054159
S	5.888941	-1.440470	0.200184
S	4.584198	-1.452293	-1.403162
H	2.554628	2.629951	-0.549141
H	-0.314765	-2.257446	-0.927090

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	-79.6735	eV
Kinetic Energy	73.0274	eV
Coulomb (Steric+OrbInt) Energy	6.1454	eV
XC Energy	-80.1188	eV
Solvation	-7.1031	eV
Dispersion Energy	-0.3705	eV
Total Bonding Energy	-88.0932	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162940
Orthogonalized Fragments:	0.00004083961192
SCF:	0.00010930880846

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
-131.19159821	48.75327616	2.77027493	67.64010067	-0.06419680	63.55149754

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.956498	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.888	65.597	145.818
	Internal Energy (kcal.mol-1):	0.889	0.889	31.798	33.576
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.817	58.779
	G (kJ.mol-1 // kcal.mol-1)				-8538.6 // -2040.8

Timing

Factor
Cpu	5903.83
System	2143.99
Elapsed	8075.11

Report data

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