/ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O

Title:	/ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22061
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H10O7U
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)

18
/ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O
U	-0.004434	0.320082	0.120997
H	-1.813154	-2.177944	0.549909
H	-0.874454	2.945864	-1.272002
H	-2.955440	0.873299	-0.646426
O	-0.048406	2.614946	-0.865220
H	-1.701254	-1.515414	1.965958
H	-2.748747	1.614208	0.712721
O	-0.160751	-0.452526	-1.482312
O	0.147604	1.006681	1.763411
O	-2.268652	1.248548	-0.058280
H	1.811252	-1.619762	1.702477
H	0.681411	2.907802	-1.447384
H	2.841767	1.510129	0.234463
O	1.520420	-1.454616	0.782958
H	1.653380	-2.293769	0.297972
O	2.226443	1.155459	-0.439343
H	2.790023	0.767440	-1.139313
O	-1.465611	-1.396404	1.024152

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)	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	-64.8104	eV
Kinetic Energy	116.0632	eV
Coulomb (Steric+OrbInt) Energy	-66.2816	eV
XC Energy	-67.0902	eV
Solvation	-7.9939	eV
Total Bonding Energy	-90.1130	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206510
Orthogonalized Fragments:	0.00020066159512
SCF:	0.00023052340489

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
21.53595429	-1.63070389	-4.83420093	3.29240013	-21.47348991	-24.82835442

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	3.224807	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.537	29.779	50.910	124.227
	Internal Energy (kcal.mol-1):	0.889	0.889	82.233	84.011
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	42.747	48.708
	G (kJ.mol-1 // kcal.mol-1)				-8495.6 // -2030.5

Timing

Factor
Cpu	30473.65
System	67.85
Elapsed	35680.72

Report data

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