/ADF/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O

Title:	/ADF/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22067
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4N2O10U
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/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O
U	-0.078417	0.436805	0.132759
O	-2.235983	-0.389369	1.070889
H	0.686797	3.272308	-0.846553
O	-2.292145	1.583385	0.155738
N	2.793874	0.226423	-0.498373
N	-2.950786	0.647572	0.765048
O	-4.139027	0.735800	1.027979
O	-0.484117	-0.285877	-1.467424
O	0.327200	1.159638	1.732890
O	3.982266	0.138324	-0.760774
H	0.675743	-2.480544	0.844322
O	2.079539	1.264075	-0.802987
O	2.134718	-0.710316	0.109066
O	-0.022830	-1.873809	1.162507
H	-0.849971	-2.394203	1.113036
O	-0.136683	2.746390	-0.897714
H	-0.840463	3.349250	-0.583633

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	-98.9181	eV
Kinetic Energy	131.3799	eV
Coulomb (Steric+OrbInt) Energy	-45.4232	eV
XC Energy	-93.6031	eV
Solvation	-0.8365	eV
Total Bonding Energy	-107.4011	eV

Fit Test

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


Sum-of-Fragments:	0.00014854427963
Orthogonalized Fragments:	0.00021806118794
SCF:	0.00023427811360

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
-27.75483482	2.80946207	4.51685097	35.78882358	-7.59619044	-8.03398876

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.227337	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.066	31.894	58.020	133.980
	Internal Energy (kcal.mol-1):	0.889	0.889	60.128	61.906
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	48.546	54.507
	G (kJ.mol-1 // kcal.mol-1)				-10268.3 // -2454.2

Report data

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