/0_electrons/1_H+/W2O2S8H B2

Title:	/0_electrons/1_H+/W2O2S8H B2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13618
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
/0_electrons/1_H+/W2O2S8H B2
W	-1.428842	0.102198	0.076221
W	1.370903	-0.288653	0.468193
S	0.276186	1.656703	-0.290236
S	-0.304963	-1.931803	0.120129
S	-3.174694	-0.860916	-1.258731
S	-2.831548	1.200130	-1.534973
S	3.333644	1.287960	0.124645
S	2.598356	-2.041364	-0.587595
O	-2.057666	0.405465	1.656328
O	1.613916	-0.240138	2.175319
S	5.068794	0.050731	0.028965
S	4.470803	-1.320647	-1.335174
H	3.221082	1.624108	-1.188819

MOLECULAR INFO

Charge:	-1
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	-82.1153	eV
Kinetic Energy	67.1388	eV
Coulomb (Steric+OrbInt) Energy	8.0887	eV
XC Energy	-71.4924	eV
Solvation	-2.3076	eV
Dispersion Energy	-0.3349	eV
Total Bonding Energy	-81.0227	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162946
Orthogonalized Fragments:	0.00004013111345
SCF:	0.00011476135709

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
-3.25286681	16.13129855	-9.16609773	5.59985232	-2.20186798	-2.34698551

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.765322	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.683	65.306	145.317
	Internal Energy (kcal.mol-1):	0.889	0.889	27.239	29.017
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	51.579	57.541
	G (kJ.mol-1 // kcal.mol-1)				-7874.9 // -1882.1

Timing

Factor
Cpu	3306.76
System	422.86
Elapsed	3756.90

Report data

Creative Commons License

This HTML file

Creative Commons License