/2_electrons/Tafel_mechanism/W2O2S8H2 H2_released

Title:	/2_electrons/Tafel_mechanism/W2O2S8H2 H2_released
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13493
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/Tafel_mechanism/W2O2S8H2 H2_released
W	-1.346622	0.171272	0.442575
W	1.475077	-0.304961	0.227167
S	0.298889	1.798564	0.325031
S	-0.317745	-1.742222	-0.396826
S	-3.313939	-0.303980	-0.863796
S	-2.994044	1.726524	-0.387177
S	2.999094	1.283269	-0.726604
S	2.608856	-2.064233	-1.003570
O	-1.702669	-0.125366	2.109670
O	1.932894	-0.636835	1.860128
S	4.606122	0.304973	-1.801043
S	4.643747	-1.513214	-0.870706
H	-0.096123	1.300976	-4.832295
H	-0.255864	0.567265	-4.864788

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	-78.2959	eV
Kinetic Energy	75.5794	eV
Coulomb (Steric+OrbInt) Energy	1.2243	eV
XC Energy	-80.6311	eV
Solvation	-6.3786	eV
Dispersion Energy	-0.3072	eV
Total Bonding Energy	-88.8091	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162924
Orthogonalized Fragments:	0.00003824785155
SCF:	0.00011360602563

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
-37.72697554	8.75042637	8.05871858	20.14121521	-0.25908065	17.58576032

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.810192	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.715	71.065	151.113
	Internal Energy (kcal.mol-1):	0.889	0.889	28.926	30.703
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	53.422	59.384
	G (kJ.mol-1 // kcal.mol-1)				-8626.3 // -2061.7

Timing

Factor
Cpu	2570.11
System	312.58
Elapsed	2903.43

Report data

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