UO2(OH)3-

Title:	UO2(OH)3-
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312074
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	H7O7U
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)

15
UO2(OH)3-
U	0.213020	-0.018587	-0.110079
H	0.440088	0.799602	2.562171
H	-2.648069	0.732284	1.286408
O	0.107035	-1.856423	-0.132861
H	-1.353279	-0.039620	-2.281435
O	0.192939	1.820197	-0.094316
O	0.368571	-0.075132	-2.402737
H	0.599695	0.810185	-2.758187
O	2.418170	-0.054320	-0.033531
H	2.825687	0.836272	0.005319
O	0.215773	-0.081257	2.192488
O	-2.133382	0.091271	-1.651826
H	-2.551232	-0.795167	-1.578695
O	-2.241971	-0.161951	1.323390
H	-1.474166	-0.067155	1.976194

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	561.19601400
COSMO surface volume:	1006.36218511

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-54.596343	eV
Kinetic Energy	51.390452	eV
Coulomb (Steric+OrbInt) Energy	-7.073594	eV
XC Energy	-78.099396	eV
Solvation	-3.026669	eV
Dispersion Energy	-0.917487	eV
Total Bonding Energy	-92.323039	eV

Fit Test

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


Sum-of-Fragments:	0.00000000036711
Orthogonalized Fragments:	0.00020035661405
SCF:	0.00037889360289

MOs / SFO gross populations

AllHomo/Lumo range: