/ADF/Expansion_Dataset/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O

Title:	/ADF/Expansion_Dataset/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22047
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4NO7U
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)

13
/ADF/Expansion_Dataset/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O
U	-0.159296	0.029367	-0.280128
H	-0.898219	-0.692758	2.630644
N	2.641421	0.632926	0.016466
H	-0.212783	-0.962070	-3.208101
O	3.820008	0.884270	0.141283
O	1.818339	0.533801	1.022282
O	2.068716	0.433600	-1.137741
O	0.175074	-1.721572	-0.160214
O	-0.556901	1.766787	-0.408578
O	-0.393876	-0.166746	-2.666818
H	-0.499194	0.576067	-3.295548
O	-0.929735	0.052436	1.996520
H	-1.202098	0.839514	2.511040

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	-69.4480	eV
Kinetic Energy	97.1989	eV
Coulomb (Steric+OrbInt) Energy	-40.0391	eV
XC Energy	-61.0962	eV
Solvation	-3.3609	eV
Total Bonding Energy	-76.7453	eV

Fit Test

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


Sum-of-Fragments:	0.00014854238359
Orthogonalized Fragments:	0.00023141667217
SCF:	0.00022426610112

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
-18.32713632	-1.70491653	-3.91654189	-14.85073616	2.35454842	33.17787249

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.768934	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.602	30.301	41.047	114.950
	Internal Energy (kcal.mol-1):	0.889	0.889	46.906	48.683
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	33.047	39.008
	G (kJ.mol-1 // kcal.mol-1)				-7342 // -1754.8

Report data

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