/2_electrons/0_H+ W2O2S8(4-)

Title:	/2_electrons/0_H+ W2O2S8(4-)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13540
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	O2S8W2
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)

12
/2_electrons/0_H+ W2O2S8(4-)
W	-1.430935	0.165901	0.465503
W	1.424555	0.046625	0.168056
S	-0.007402	1.975377	0.103711
S	-0.154437	-1.701257	-0.127293
S	-3.316422	-0.710562	-0.775265
S	-3.259891	1.390443	-0.561455
S	2.683604	1.101529	-1.496427
S	2.817914	-2.039070	-0.305514
O	-1.750029	0.046366	2.167262
O	2.048781	0.187541	1.790647
S	5.874558	-1.065962	0.987193
S	4.847573	-1.748473	-0.701268

MOLECULAR INFO

Charge:	-4
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	-72.3598	eV
Kinetic Energy	74.7750	eV
Coulomb (Steric+OrbInt) Energy	22.3246	eV
XC Energy	-87.3352	eV
Solvation	-25.5733	eV
Dispersion Energy	-0.3107	eV
Total Bonding Energy	-88.4794	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162891
Orthogonalized Fragments:	0.00003682422741
SCF:	0.00010789291935

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
-160.82130452	40.65003412	-6.11049942	75.97416278	10.19438305	84.84714175

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.497947	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.323	34.843	70.422	150.589
	Internal Energy (kcal.mol-1):	0.889	0.889	21.302	23.080
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.296	56.258
	G (kJ.mol-1 // kcal.mol-1)				-8625.8 // -2061.6

Timing

Factor
Cpu	2337.81
System	261.16
Elapsed	2612.43

Report data

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