/2_electrons/Tafel_mechanism/W2O2S8H2 TS

Title:	/2_electrons/Tafel_mechanism/W2O2S8H2 TS
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13494
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	H2O2S8W2
Calculation type:	Transition state (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]

14
/2_electrons/Tafel_mechanism/W2O2S8H2 TS
W	-1.410538	0.095261	0.551412
W	1.481619	-0.042694	-0.027725
S	0.058403	1.860538	0.484608
S	-0.279192	-1.540641	-0.647066
S	-3.459822	-0.385051	-0.609158
S	-3.277787	1.569951	0.160421
S	2.629500	1.625741	-1.089266
S	2.545029	-1.798269	-1.462108
O	-1.537194	-0.481773	2.177908
O	2.231572	-0.452291	1.473925
S	5.651882	-0.613035	-0.657629
S	4.519909	-2.221508	-0.966735
H	3.982575	0.869106	-2.151551
H	4.720500	0.436048	-2.103593

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	-78.0558	eV
Kinetic Energy	74.4555	eV
Coulomb (Steric+OrbInt) Energy	1.5857	eV
XC Energy	-78.8170	eV
Solvation	-6.1382	eV
Dispersion Energy	-0.3759	eV
Total Bonding Energy	-87.3457	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162929
Orthogonalized Fragments:	0.00003988954304
SCF:	0.00011387362278

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
-59.42626526	9.76224293	13.65221184	29.80072358	0.79653423	29.62554167

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.825080	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.810	69.368	149.511
	Internal Energy (kcal.mol-1):	0.889	0.889	29.056	30.834
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	53.451	59.412
	G (kJ.mol-1 // kcal.mol-1)				-8482.6 // -2027.4

Timing

Factor
Cpu	7214.66
System	470.31
Elapsed	7698.49

Report data

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