/enl _UO2(H2O)2_2enl

Title:	/enl _UO2(H2O)2_2enl_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312082
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C12H26N12O12U2
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)

64
/enl _UO2(H2O)2_2enl_
U	-1.246130	-6.158138	-4.025270
O	0.124612	-4.832836	-5.285579
O	-2.729090	-5.399616	-4.785350
U	1.010815	6.289845	3.944572
O	2.458589	5.804503	4.956086
O	-0.404956	6.974237	3.013579
O	-2.020273	-5.677150	-1.914448
O	0.175512	-7.094333	-3.359151
N	1.237819	-2.371210	-2.961925
N	0.971477	-3.851189	-4.765758
N	1.403653	-1.066540	-1.074495
H	1.967934	-0.469344	-1.679822
N	-0.350539	-4.160312	-2.953388
N	-0.077436	-2.837483	-0.974166
N	-1.459748	-4.727633	-1.068105
C	0.624636	-3.417418	-3.530979
C	0.820086	-2.128404	-1.690037
C	-0.611235	-3.864935	-1.654728
C	0.909833	-0.513727	0.176454
H	1.675396	0.166749	0.574571
H	0.754921	-1.332878	0.892926
C	1.591823	-3.001022	-5.763848
H	2.205110	-3.622684	-6.428974
H	2.227120	-2.274905	-5.245178
H	0.820699	-2.474247	-6.349828
C	-2.190826	-4.467884	0.153901
H	-3.212629	-4.130783	-0.083743
H	-1.657985	-3.685804	0.705824
H	-2.233389	-5.386958	0.753002
O	-0.367285	4.957303	5.195724
O	2.100315	5.670422	2.016815
N	-1.047107	2.238172	2.993070
N	-1.086499	3.879901	4.671609
N	-0.926460	0.786400	1.217917
H	-1.569651	0.224578	1.774714
N	0.431451	4.118977	3.005546
N	0.444780	2.641949	1.117729
N	1.678681	4.633045	1.190932
C	-0.564330	3.364347	3.532918
C	-0.479971	1.927627	1.794709
C	0.839014	3.751049	1.763766
C	-0.410274	0.251463	-0.027806
H	-1.164468	-0.431928	-0.442504
H	-0.251465	1.078559	-0.734638
C	-1.779820	3.078828	5.662527
H	-2.503428	3.713459	6.189631
H	-2.306664	2.273048	5.139457
H	-1.061108	2.652540	6.381804
C	2.545067	4.335388	0.069703
H	3.554800	4.080862	0.430079
H	2.115675	3.485089	-0.471229
H	2.596664	5.211902	-0.589625
O	0.380722	7.893364	5.894994
H	0.676835	7.581967	6.780040
H	-0.590856	8.012276	5.995849
O	-2.730893	-8.243352	-3.583177
H	-2.269103	-9.111460	-3.612713
H	-3.494840	-8.353731	-4.192565
O	2.304855	8.487695	3.443298
H	2.968835	8.746715	4.120921
H	1.751271	9.292204	3.324953
O	-1.043812	-7.575589	-6.193655
H	-0.118246	-7.800422	-6.439959
H	-1.408486	-7.140549	-6.996977

MOLECULAR INFO

Charge:	0
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	1930.56622031
COSMO surface volume:	3846.06734680

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-349.180589	eV
Kinetic Energy	267.896462	eV
Coulomb (Steric+OrbInt) Energy	50.143554	eV
XC Energy	-363.275468	eV
Solvation	-2.733494	eV
Dispersion Energy	-6.718562	eV
Total Bonding Energy	-403.868104	eV

Fit Test

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


Sum-of-Fragments:	0.00000000078424
Orthogonalized Fragments:	0.00097472235883
SCF:	0.00237008376959

MOs / SFO gross populations

AllHomo/Lumo range:

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations