/2_electrons/2_H+/W2O2S8H2 BB8

Title:	/2_electrons/2_H+/W2O2S8H2 BB8
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13505
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/2_H+/W2O2S8H2 BB8
W	-1.416327	0.087448	0.462265
W	1.408581	-0.022215	0.240325
S	-0.034767	1.844275	-0.076469
S	-0.164002	-1.795460	0.000437
S	-3.157533	-0.616815	-0.986355
S	-3.469741	1.363736	-0.409737
S	2.974267	1.313511	-1.061956
S	2.715732	-1.883182	-0.668908
O	-1.816858	0.066683	2.147560
O	1.929589	0.042622	1.886524
S	5.821848	-1.189784	0.638170
S	4.746727	-1.504311	-1.104642
H	2.385017	2.538027	-1.066853
H	-2.890170	2.021609	-1.451264

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	-80.3220	eV
Kinetic Energy	73.3381	eV
Coulomb (Steric+OrbInt) Energy	7.5182	eV
XC Energy	-80.3760	eV
Solvation	-8.3117	eV
Dispersion Energy	-0.3589	eV
Total Bonding Energy	-88.5124	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162936
Orthogonalized Fragments:	0.00004173973918
SCF:	0.00011335157064

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
-113.09203405	30.85675131	2.01423211	58.35692693	-3.37448587	54.73510712

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.970356	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.820	66.153	146.306
	Internal Energy (kcal.mol-1):	0.889	0.889	32.028	33.805
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.251	58.212
	G (kJ.mol-1 // kcal.mol-1)				-8578.7 // -2050.4

Timing

Factor
Cpu	8022.21
System	632.50
Elapsed	8751.41

Report data

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