/ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O

Title:	/ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22064
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H6O6U
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] (optimized)

13
/ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O
U	-0.014458	0.033660	-0.004828
H	-2.890106	-1.076716	-0.435670
O	-0.257162	1.854747	-0.046677
O	-0.053256	0.106719	2.167543
H	2.819115	1.249431	-0.303298
O	0.014715	0.014069	-2.179517
H	0.136999	-0.872861	-2.573614
O	0.228432	-1.788169	0.033414
O	2.477413	0.396371	0.029550
H	3.065265	-0.280585	-0.359164
O	-2.514274	-0.269797	-0.032558
H	-3.060262	0.463248	-0.378742
H	0.054857	-0.761026	2.605982

MOLECULAR INFO

Charge:

0

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	-48.8777	eV
Kinetic Energy	103.0593	eV
Coulomb (Steric+OrbInt) Energy	-68.9083	eV
XC Energy	-62.1138	eV
Solvation	-1.2725	eV
Total Bonding Energy	-78.1130	eV

Fit Test

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


Sum-of-Fragments:	0.00014854153807
Orthogonalized Fragments:	0.00019149139824
SCF:	0.00020915317891

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
30.51283029	6.17679095	0.61818871	-14.53104243	0.18612539	-15.98178786

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.042334	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.366	28.972	39.589	111.928
	Internal Energy (kcal.mol-1):	0.889	0.889	53.328	55.106
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	35.698	41.660
	G (kJ.mol-1 // kcal.mol-1)				-7443.3 // -1779

Report data

Creative Commons License

This HTML file

Creative Commons License