/2_electrons/Tafel_mechanism/Mo2O2S8H2 H2_released

Title:	/2_electrons/Tafel_mechanism/Mo2O2S8H2 H2_released
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13496
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	H2Mo2O2S8
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/Tafel_mechanism/Mo2O2S8H2 H2_released
Mo	-1.475125	0.055917	0.389641
Mo	1.355653	-0.053989	0.014507
S	-0.103944	1.767724	-0.379953
S	-0.223417	-1.855180	0.005392
S	-3.430180	-1.031728	-0.501638
S	-3.355234	1.048394	-0.744742
S	2.755136	1.538213	-1.204984
S	2.461981	-1.832788	-1.184846
O	-1.677500	0.252128	2.077595
O	1.959487	0.037305	1.611904
H	-5.135682	0.559326	2.489334
H	-4.675892	0.615933	1.894356
S	4.624849	0.583051	-1.218599
S	4.170771	-1.111465	-2.274936

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	-68.5293	eV
Kinetic Energy	82.7043	eV
Coulomb (Steric+OrbInt) Energy	-22.0999	eV
XC Energy	-73.1563	eV
Solvation	-6.2994	eV
Dispersion Energy	-0.3821	eV
Total Bonding Energy	-87.7626	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167648
Orthogonalized Fragments:	0.00002184099811
SCF:	0.00006685766546

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
-35.93474962	3.17986884	11.78263076	18.92198022	-1.30615580	17.01276940

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.856355	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.428	34.425	75.507	154.359
	Internal Energy (kcal.mol-1):	0.889	0.889	30.868	32.646
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	58.592	64.554
	G (kJ.mol-1 // kcal.mol-1)				-8521.3 // -2036.6

Timing

Factor
Cpu	4720.67
System	201.31
Elapsed	4995.21

Report data

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