/1_electron/1_H+/W2OS8H A1

Title:	/1_electron/1_H+/W2OS8H A1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13578
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
/1_electron/1_H+/W2OS8H A1
W	-1.322101	0.173971	0.100062
W	1.449812	-0.185822	0.570259
S	0.327819	1.850249	0.072776
S	-0.290673	-1.832365	0.049535
S	-3.513768	-0.563279	-0.826797
S	-2.383336	0.935593	-1.822187
S	3.294950	1.290282	0.038639
S	2.608584	-1.978942	-0.504964
O	-2.023712	0.705254	1.826045
O	1.584199	-0.346722	2.290445
S	5.000141	0.069680	0.311176
S	4.636168	-1.411103	-1.050549
H	-1.449879	1.346384	2.295476

MOLECULAR INFO

Charge:	-2
Multiplicity:	2
Spin polarization:	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	-79.0669	eV
Kinetic Energy	69.1984	eV
Coulomb (Steric+OrbInt) Energy	11.5072	eV
XC Energy	-79.1916	eV
Solvation	-6.3615	eV
Dispersion Energy	-0.3237	eV
Total Bonding Energy	-84.2380	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162926
Orthogonalized Fragments:	0.00003548120359
SCF:	0.00005851754519

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-48.05362763	3.30028184	-8.36310144	21.84760314	1.41155013	26.20602449

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75587

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.793945	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.651	66.279	146.258
	Internal Energy (kcal.mol-1):	0.889	0.889	28.133	29.911
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.525	58.487
	G (kJ.mol-1 // kcal.mol-1)				-8182.6 // -1955.7

Timing

Factor
Cpu	7772.95
System	627.96
Elapsed	8495.96

Report data

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