/pdl _(UO2)(H2O)2_2pdl

Title:	/pdl _(UO2)(H2O)2_2pdl_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312078
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C16H26N12O12U2
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)

68
/pdl _(UO2)(H2O)2_2pdl_
U	7.476838	-0.354815	-0.814406
O	5.326576	-0.748364	-1.573606
N	5.705953	-0.309145	0.852836
N	4.191906	-0.536836	-0.806988
N	3.363704	-0.230285	1.360175
O	8.117265	-0.103944	1.368022
N	5.011582	0.176141	3.090239
N	7.255845	0.244684	2.408012
C	4.395664	-0.360176	0.503529
C	2.929762	-0.865509	-1.431382
H	2.825729	-0.281978	-2.356094
H	2.890586	-1.941646	-1.663068
H	2.126448	-0.602800	-0.736234
C	3.745734	0.012882	2.623419
C	5.948802	0.025879	2.143623
C	1.394806	0.062827	3.528022
C	0.678371	0.487150	4.663144
H	1.217845	0.865035	5.533709
C	7.837470	0.161232	3.734070
H	8.175169	-0.868140	3.936726
H	8.688951	0.851322	3.792987
H	7.071744	0.453412	4.461178
C	0.674781	-0.432380	2.429518
H	1.209185	-0.790193	1.556998
O	7.267806	1.447116	-1.027036
O	7.815292	-2.151078	-0.738105
O	-5.265126	0.371729	-1.597821
N	-5.687516	0.323711	0.859753
N	-4.158249	0.157518	-0.792798
N	-3.368090	0.055149	1.406775
O	-8.105955	0.471417	1.363501
N	-5.049061	0.073795	3.152963
N	-7.288053	0.175683	2.452463
C	-4.379543	0.180955	0.526095
C	-2.868127	0.243541	-1.439168
H	-2.790374	-0.539805	-2.205881
H	-2.751136	1.233913	-1.906240
H	-2.096720	0.098101	-0.676609
C	-3.774221	0.030371	2.685190
C	-5.965312	0.200268	2.180954
C	-1.431019	-0.023656	3.573364
C	-0.718303	-0.478186	2.454893
H	-1.255527	-0.873003	1.598699
C	-7.860121	0.488916	3.746987
H	-8.101075	1.562940	3.805154
H	-8.772241	-0.105579	3.886938
H	-7.125346	0.228780	4.516655
C	-0.708353	0.445718	4.684728
H	-1.242699	0.793524	5.570653
U	-7.444355	0.317244	-0.822197
O	-7.427339	-1.507564	-0.746554
O	-7.597096	2.128335	-1.032761
O	-10.022946	0.213889	-1.055764
H	-10.494628	0.995401	-0.689056
H	-10.439526	-0.554134	-0.603350
O	-7.745163	0.125812	-3.389974
H	-7.389176	0.891485	-3.894621
H	-7.299534	-0.654850	-3.790121
O	7.761258	-0.575772	-3.383923
H	7.183523	0.028558	-3.902916
H	7.538728	-1.471473	-3.724873
O	10.022156	-0.007573	-1.124422
H	10.357505	0.858328	-0.798856
H	10.588514	-0.672522	-0.671773
N	-2.829605	-0.051566	3.674472
H	-3.215399	0.058152	4.613916
N	2.790685	0.139455	3.596144
H	3.178572	0.391824	4.507094

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:	2072.86194348
COSMO surface volume:	4107.60120883

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-388.751031	eV
Kinetic Energy	297.727165	eV
Coulomb (Steric+OrbInt) Energy	58.529433	eV
XC Energy	-396.046890	eV
Solvation	-2.542579	eV
Dispersion Energy	-7.545669	eV
Total Bonding Energy	-438.629582	eV

Fit Test

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


Sum-of-Fragments:	0.00000000079198
Orthogonalized Fragments:	0.00108001258645
SCF:	0.00257122285308

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