/Second_Set/2A 2A

Title:	/Second_Set/2A 2A
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10122
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H3O7U
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

11
/Second_Set/2A 2A
U	-4.119618	1.067427	-1.354336
O	-3.446976	1.751448	-3.004515
O	-4.953725	0.548202	0.279743
O	-2.315412	-0.305665	-1.038302
O	-2.039860	1.005627	-0.433104
O	-6.253324	1.611597	-2.136472
O	-4.627217	-1.027415	-2.363031
O	-3.962771	3.250491	-0.483644
H	-6.098883	1.962805	-3.033577
H	-3.528411	3.768410	-1.186996
H	-3.805821	-1.535814	-2.225156

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
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	-42.1268	eV
Kinetic Energy	103.5085	eV
Coulomb (Steric+OrbInt) Energy	-48.6235	eV
XC Energy	-76.0670	eV
Solvation	-17.5969	eV
Total Bonding Energy	-80.9058	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206176
Orthogonalized Fragments:	0.00021419138437
SCF:	0.00020109464757

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
-176.98724814	61.13214542	-80.52208485	91.91881783	9.17905691	85.06843031

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.198702	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.478	29.283	37.054	109.816
	Internal Energy (kcal.mol-1):	0.889	0.889	33.907	35.685
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	37.215	43.177
	G (kJ.mol-1 // kcal.mol-1)				-7791.4 // -1862.2

Report data

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