/2_electrons/2_H+/W2O2S8H2 BB4

Title:	/2_electrons/2_H+/W2O2S8H2 BB4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13507
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 BB4
W	-1.449547	0.369908	0.032327
W	1.276603	-0.349097	0.578923
S	0.376826	1.806362	0.067263
S	-0.482474	-1.733433	-0.198775
S	-3.130134	-0.191655	-1.599845
S	-2.626391	1.851830	-1.461161
S	3.198819	1.068396	0.122497
S	2.688322	-2.102486	-0.353838
O	-2.210220	0.442243	1.584857
O	1.299623	-0.532696	2.294672
S	5.139578	0.072988	0.249695
S	6.013199	-0.224518	-1.538627
H	1.900014	-3.207210	-0.368128
H	4.552821	-1.152667	0.508243

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	-80.8133	eV
Kinetic Energy	74.2820	eV
Coulomb (Steric+OrbInt) Energy	5.2275	eV
XC Energy	-80.7179	eV
Solvation	-6.3187	eV
Dispersion Energy	-0.3500	eV
Total Bonding Energy	-88.6904	eV

Fit Test

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


Sum-of-Fragments:	0.00000000162941
Orthogonalized Fragments:	0.00004175744638
SCF:	0.00011547297588

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
-69.63521326	7.07343069	21.50634593	42.18420688	0.81703525	27.45100638

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.962195	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.333	34.995	64.322	144.649
	Internal Energy (kcal.mol-1):	0.889	0.889	31.801	33.579
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.113	58.074
	G (kJ.mol-1 // kcal.mol-1)				-8594.8 // -2054.2

Timing

Factor
Cpu	11980.93
System	626.48
Elapsed	12751.66

Report data

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