/ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O

Title:	/ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22068
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H2N2O9U
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)

14
/ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O
U	-0.042156	0.048200	-0.149487
O	-1.958139	-0.324701	1.306322
O	1.899738	0.383321	1.284388
O	-2.406969	-0.376640	-0.825841
N	2.785949	0.568965	0.347071
N	-2.863849	-0.475975	0.381206
O	-4.034934	-0.692978	0.638808
O	0.283713	-1.717739	-0.244174
O	-0.370065	1.816287	-0.174058
O	2.306945	0.500087	-0.853678
O	3.959698	0.790716	0.588176
H	-0.070190	-0.701201	-3.142524
O	-0.073403	0.086634	-2.563771
H	-0.368061	0.838277	-3.114973

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	-90.6324	eV
Kinetic Energy	114.6819	eV
Coulomb (Steric+OrbInt) Energy	-34.9252	eV
XC Energy	-80.9482	eV
Solvation	-0.8348	eV
Total Bonding Energy	-92.6586	eV

Fit Test

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


Sum-of-Fragments:	0.00014854375372
Orthogonalized Fragments:	0.00021729360765
SCF:	0.00022758469403

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
-27.70560892	-5.52088731	2.89608133	0.32762956	-0.37305843	27.37797935

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.572639	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.939	31.473	52.069	127.480
	Internal Energy (kcal.mol-1):	0.889	0.889	43.785	45.562
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	40.575	46.537
	G (kJ.mol-1 // kcal.mol-1)				-8906.1 // -2128.6

Report data

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