/ADF/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O

Title:	/ADF/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22065
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H8O7U
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)

16
/ADF/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O
U	0.042189	0.015632	-0.058789
H	3.066629	0.680051	-0.001474
H	-2.213041	-2.192722	0.173566
H	-2.307810	1.487667	-0.403842
O	-0.369226	2.111140	-0.705279
H	-0.334740	2.782947	0.003789
O	1.347806	-1.691651	0.389555
O	-0.152552	-0.549287	-1.792293
O	0.189693	0.579435	1.680441
O	2.360418	0.952936	-0.619946
H	2.365483	1.930475	-0.596345
O	-1.518987	-1.903552	0.798237
H	-0.913849	-2.669863	0.868371
O	-2.565304	0.577651	-0.121468
H	-2.983131	0.700384	0.753934
H	1.546177	-2.289282	-0.358060

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	-56.9894	eV
Kinetic Energy	119.5490	eV
Coulomb (Steric+OrbInt) Energy	-79.3176	eV
XC Energy	-74.5540	eV
Solvation	-1.1836	eV
Total Bonding Energy	-92.4955	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206392
Orthogonalized Fragments:	0.00019997296843
SCF:	0.00022335412096

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
15.02936585	9.30870377	-6.43833092	11.01441872	4.47134382	-26.04378457

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.692748	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.520	29.707	50.040	123.267
	Internal Energy (kcal.mol-1):	0.889	0.889	70.022	71.800
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.458	51.420
	G (kJ.mol-1 // kcal.mol-1)				-8775.3 // -2097.4

Report data

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