/0_electrons/1_H+/W2O2S8H C

Title:	/0_electrons/1_H+/W2O2S8H C
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13620
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 C
W	-1.391800	0.190364	0.039336
W	1.437697	-0.222288	0.524350
S	0.297417	1.765157	-0.110132
S	-0.323905	-1.960654	0.197300
S	-2.903376	-0.659235	-1.592439
S	-2.685209	1.430264	-1.529159
S	3.208125	1.287448	-0.045584
S	2.638468	-2.016150	-0.499860
O	-2.129400	0.309772	1.590454
O	1.518665	-0.343684	2.240146
S	4.940400	0.108519	0.224448
S	4.585864	-1.365607	-1.139004
H	-0.224046	-2.351166	-1.096066

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	-81.8345	eV
Kinetic Energy	66.9631	eV
Coulomb (Steric+OrbInt) Energy	7.6662	eV
XC Energy	-71.4488	eV
Solvation	-1.9001	eV
Dispersion Energy	-0.3374	eV
Total Bonding Energy	-80.8916	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162944
Orthogonalized Fragments:	0.00003992962258
SCF:	0.00011192908744

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
-28.78471720	8.01242367	-2.28110335	20.44295144	3.87175291	8.34176576

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.763929	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.673	63.761	143.763
	Internal Energy (kcal.mol-1):	0.889	0.889	27.159	28.936
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	51.812	57.774
	G (kJ.mol-1 // kcal.mol-1)				-7860.6 // -1878.7

Timing

Factor
Cpu	3225.67
System	413.08
Elapsed	3666.74

Report data

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