/0_electrons/2_H+/W2O2S8H2 BA1

Title:	/0_electrons/2_H+/W2O2S8H2 BA1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13594
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
/0_electrons/2_H+/W2O2S8H2 BA1
W	-1.260623	0.059952	0.204143
W	1.522511	-0.189958	0.497946
S	0.239058	1.669253	-0.291536
S	-0.185199	-1.896724	0.396489
S	-2.443702	-0.571510	-1.665386
S	-3.113787	1.327995	-1.119952
S	3.218397	1.155824	-0.554997
S	2.697476	-2.163761	-0.188017
O	-2.200283	0.366741	1.792351
O	1.787159	0.046606	2.182059
S	5.000793	0.092514	-0.169638
S	4.577990	-1.674766	-1.089979
H	-2.308330	2.084120	-1.915720
H	-1.822173	0.195984	2.678154

MOLECULAR INFO

Charge:	0
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	-86.1096	eV
Kinetic Energy	63.9124	eV
Coulomb (Steric+OrbInt) Energy	11.8528	eV
XC Energy	-68.0197	eV
Solvation	-1.2295	eV
Dispersion Energy	-0.3467	eV
Total Bonding Energy	-79.9403	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162956
Orthogonalized Fragments:	0.00004162780991
SCF:	0.00011858003718

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
-12.37072413	-2.19242880	4.48035132	2.77456643	-4.81565513	9.59615769

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.029294	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.649	63.448	143.430
	Internal Energy (kcal.mol-1):	0.889	0.889	33.285	35.062
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.573	58.534
	G (kJ.mol-1 // kcal.mol-1)				-7742.8 // -1850.6

Timing

Factor
Cpu	5344.38
System	1068.32
Elapsed	6432.45

Report data

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