/PBE/W W01O06-8H

Title:	/PBE/W W01O06-8H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94732
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H8O6W
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)

15
/PBE/W W01O06-8H
W	-0.963087	0.310754	-0.053769
O	-1.022966	0.345917	1.660231
O	0.981776	-0.381533	-0.417821
O	-2.705932	1.477377	-0.101441
O	-1.024551	0.988057	-2.159578
O	-1.566220	-1.232245	-0.498665
O	0.214389	2.176601	-0.086581
H	0.789125	2.536562	-0.794542
H	0.429177	2.662185	0.738550
H	-3.306462	1.405474	-0.877117
H	-1.360758	0.390379	-2.862097
H	-1.145927	1.904257	-2.488422
H	1.128046	-1.354483	-0.407239
H	1.737922	0.036974	0.051979
H	-3.271048	1.476134	0.704237

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	-59.0255	eV
Kinetic Energy	57.7326	eV
Coulomb (Steric+OrbInt) Energy	-6.7082	eV
XC Energy	-56.5023	eV
Solvation	-9.7127	eV
Total Bonding Energy	-74.2160	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008530
Orthogonalized Fragments:	0.00004022848899
SCF:	0.00006387176194

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-5.63639106	11.94590016	-7.96599053	15.42499401

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
14.15968881	-17.66855644	12.16421966	-2.19494455	-8.40603211	-11.96474426

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.713596	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	42.871	28.580	42.064	113.515
	Internal Energy (kcal.mol-1):	0.889	0.889	71.045	72.823
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	41.321	47.283
	G (kJ.mol-1 // kcal.mol-1)				-6995.2 // -1671.9

Timing

Factor
Cpu	819.67
System	177.31
Elapsed	1053.34

Report data

Creative Commons License

This HTML file

Creative Commons License