/2_electrons/2_H+/W2O2S8H2 BB2

Title:	/2_electrons/2_H+/W2O2S8H2 BB2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13509
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 BB2
W	-1.388465	0.256817	0.437640
W	1.432013	0.016996	0.258041
S	0.109028	1.987606	0.139566
S	-0.236825	-1.622460	-0.217523
S	-3.571794	-0.669046	-0.562564
S	-2.993346	1.295914	-0.961157
S	3.093357	1.411817	-0.845109
S	2.668139	-1.786252	-0.845692
O	-1.818755	0.197552	2.113803
O	1.911350	-0.148872	1.909936
S	5.770351	-1.461711	0.604246
S	4.729430	-1.473815	-1.186909
H	2.565814	2.657909	-0.725313
H	-3.053132	-1.310195	-1.646152

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	-80.3198	eV
Kinetic Energy	73.5151	eV
Coulomb (Steric+OrbInt) Energy	7.3222	eV
XC Energy	-80.3698	eV
Solvation	-8.2950	eV
Dispersion Energy	-0.3583	eV
Total Bonding Energy	-88.5055	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162939
Orthogonalized Fragments:	0.00003789335545
SCF:	0.00010448705531

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
-108.78280299	53.93296658	4.76272617	52.59770118	2.35308550	56.18510181

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.969264	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.845	66.190	146.368
	Internal Energy (kcal.mol-1):	0.889	0.889	32.028	33.806
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.254	58.216
	G (kJ.mol-1 // kcal.mol-1)				-8578.1 // -2050.2

Timing

Factor
Cpu	3442.35
System	128.15
Elapsed	3604.47

Report data

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