/ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_4H2O UO2_4H2O

Title:	/ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_4H2O UO2_4H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22040
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H9O7U
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)

17
/ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_4H2O UO2_4H2O
U	-0.060405	0.067011	-0.165050
H	-2.748914	-0.264725	-0.852632
H	-1.175809	2.714595	0.897958
H	2.359973	1.980591	0.520292
O	-0.362489	-2.460560	-0.246075
O	2.113275	-1.316198	-0.354888
H	2.885200	-0.712931	-0.353768
O	-0.089886	0.224363	-1.970514
O	0.107042	0.018507	1.640460
H	-1.316211	-2.677316	-0.211000
H	-0.024367	-2.940317	-1.028761
H	-1.319754	2.830558	-0.637996
H	2.210597	2.071742	-1.022241
H	2.289354	-1.945629	0.373422
O	-0.736103	2.468936	0.058951
O	2.080852	1.467763	-0.264146
O	-2.172632	-0.247131	-0.062577

MOLECULAR INFO

Charge:

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	-60.6240	eV
Kinetic Energy	118.0350	eV
Coulomb (Steric+OrbInt) Energy	-75.2412	eV
XC Energy	-70.9431	eV
Solvation	-2.9074	eV
Total Bonding Energy	-91.6807	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206440
Orthogonalized Fragments:	0.00020292953518
SCF:	0.00022936664201

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
7.52571306	0.76720798	5.60702307	20.79252666	4.20110078	-28.31823972

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.985776	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.529	29.770	54.522	127.820
	Internal Energy (kcal.mol-1):	0.889	0.889	77.251	79.029
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.753	52.715
	G (kJ.mol-1 // kcal.mol-1)				-8672.2 // -2072.7

Report data

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