/ADF/UO2_H2Ox/UO2_4H2O UO2_4H2O

Title:	/ADF/UO2_H2Ox/UO2_4H2O UO2_4H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22062
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H8O6U
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)

15
/ADF/UO2_H2Ox/UO2_4H2O UO2_4H2O
U	-0.184244	0.311890	0.069034
H	-3.092183	1.270388	-0.009033
O	2.007092	-0.424612	-0.475108
H	0.523800	3.149537	-0.820307
H	2.365816	-0.584928	-1.372633
H	-2.717885	1.224203	1.518484
H	0.904171	3.101491	0.706137
O	-0.589974	0.359017	-1.666547
O	0.227086	0.251696	1.802789
O	0.549814	2.565916	-0.033807
H	-0.891967	-2.527725	0.963605
O	-2.370991	1.054483	0.617903
H	2.731067	-0.614201	0.157558
O	-0.905796	-1.945680	0.175554
H	-1.245548	-2.483182	-0.569770

MOLECULAR INFO

Charge:

2

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	-57.0374	eV
Kinetic Energy	99.9746	eV
Coulomb (Steric+OrbInt) Energy	-55.8382	eV
XC Energy	-54.3127	eV
Solvation	-8.1514	eV
Total Bonding Energy	-75.3650	eV

Fit Test

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


Sum-of-Fragments:	0.00014854153917
Orthogonalized Fragments:	0.00019540997388
SCF:	0.00022034032361

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
12.42004706	-0.85211428	-10.45954616	16.38631694	1.78993780	-28.80636400

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.573826	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.384	29.100	51.911	124.395
	Internal Energy (kcal.mol-1):	0.889	0.889	66.504	68.282
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	36.262	42.224
	G (kJ.mol-1 // kcal.mol-1)				-7138.6 // -1706.2

Report data

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