/2_electrons/1_H+/W2O2S8H A2

Title:	/2_electrons/1_H+/W2O2S8H A2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13529
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	HO2S8W2
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)

13
/2_electrons/1_H+/W2O2S8H A2
W	-1.366778	0.391377	0.451674
W	1.338349	-0.451954	0.175555
S	0.378787	1.556411	-0.577252
S	-0.451298	-1.618864	1.223867
S	-3.393742	-0.716439	-0.226655
S	-2.913357	1.056981	-1.267047
S	3.260161	1.083670	0.099404
S	1.678559	-1.691243	-1.584009
O	-1.652054	1.307040	1.898440
O	2.383089	-1.068715	1.762148
S	5.101602	0.198863	0.586363
S	5.725594	-1.079249	-0.927398
H	1.846554	-1.696678	2.279932

MOLECULAR INFO

Charge:	-3
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	-76.6158	eV
Kinetic Energy	73.8957	eV
Coulomb (Steric+OrbInt) Energy	13.4845	eV
XC Energy	-84.7754	eV
Solvation	-14.2947	eV
Dispersion Energy	-0.3441	eV
Total Bonding Energy	-88.6497	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162903
Orthogonalized Fragments:	0.00003845238477
SCF:	0.00011829117433

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
-138.34028187	27.40482305	21.52565941	67.33642245	-10.06434862	71.00385942

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.797764	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.780	63.767	143.875
	Internal Energy (kcal.mol-1):	0.889	0.889	27.762	29.539
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.397	56.358
	G (kJ.mol-1 // kcal.mol-1)				-8606.8 // -2057.1

Timing

Factor
Cpu	3910.49
System	401.38
Elapsed	8646.14

Report data

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