UO2(H2O)5

Title:	UO2(H2O)5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312076
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	H10O7U
Calculation type:	Geometry optimization Frequencies (Solvation)
Method(s):	DFT ( PBEc revPBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

18
UO2(H2O)5
U	0.023024	0.024051	-0.114396
H	0.530639	0.892096	2.799571
H	1.314996	-0.707383	-2.797960
H	-2.428440	0.820984	1.586180
O	0.072666	-1.751721	-0.035981
H	0.539551	-0.675528	2.843243
H	-1.832490	-0.524012	-2.497373
H	2.980990	-0.654886	0.310251
O	0.024282	1.802943	-0.128513
O	0.670272	-0.022296	-2.503571
H	0.981148	0.816196	-2.918124
O	2.483406	0.057447	-0.154834
H	2.951441	0.893404	0.075469
O	0.697570	0.093132	2.248071
O	-1.968836	-0.030244	-1.655364
H	-2.790653	-0.404129	-1.260836
O	-2.100244	0.010102	1.132521
H	-2.334904	-0.737754	1.729483

MOLECULAR INFO

Charge:	2
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	618.46002659
COSMO surface volume:	1133.92523401

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-64.883471	eV
Kinetic Energy	49.761917	eV
Coulomb (Steric+OrbInt) Energy	0.254397	eV
XC Energy	-65.540903	eV
Solvation	-8.532651	eV
Dispersion Energy	-0.841030	eV
Total Bonding Energy	-89.781751	eV

Fit Test

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


Sum-of-Fragments:	0.00000000036742
Orthogonalized Fragments:	0.00024872279562
SCF:	0.00053680284781

MOs / SFO gross populations

AllHomo/Lumo range: