/ADF/ADF_P303/UO2_NO3_2H2O UO2_NO3_2H2O

Title:	/ADF/ADF_P303/UO2_NO3_2H2O UO2_NO3_2H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10166
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4NO7U
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	303.500000 atm

ATOM INFO

Atomic coordinates [Å]

13
/ADF/ADF_P303/UO2_NO3_2H2O UO2_NO3_2H2O
U	-0.159300	0.029400	-0.280100
H	-0.898200	-0.692800	2.630600
N	2.641400	0.632900	0.016500
H	-0.212800	-0.962100	-3.208100
O	3.820000	0.884300	0.141300
O	1.818300	0.533800	1.022300
O	2.068700	0.433600	-1.137700
O	0.175100	-1.721600	-0.160200
O	-0.556900	1.766800	-0.408600
O	-0.393900	-0.166700	-2.666800
H	-0.499200	0.576100	-3.295500
O	-0.929700	0.052400	1.996500
H	-1.202100	0.839500	2.511000

MOLECULAR INFO

Charge:

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	100.1708	eV
Coulomb (Steric+OrbInt) Energy	-42.9771	eV
XC Energy	-61.1305	eV
Solvation	-3.4070	eV
Total Bonding Energy	-76.7918	eV

Fit Test

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


Sum-of-Fragments:	0.00000786278194
Orthogonalized Fragments:	0.00330026766728
SCF:	0.00343235830240

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
-18.33832638	-1.71337801	-3.91590951	-14.84541512	2.35445088	33.18374150

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):	32.245	30.301	41.047	103.593
	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)				-7332.3 // -1752.5

Report data

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