/qtn _(UO)2(H2O)2_2qtn

Title:	/qtn _(UO)2(H2O)2_2qtn_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312086
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C16H24N10O14U2
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)

66
/qtn _(UO)2(H2O)2_2qtn_
U	-6.316264	0.334711	-1.167499
O	-4.048024	-0.065515	-1.453522
O	-2.669013	0.774174	4.119485
N	-4.900684	0.597866	0.799213
N	-3.136403	-0.112017	-0.415367
N	-2.760874	0.346689	1.849569
O	-7.340485	1.078373	0.764740
N	-4.694221	0.955586	3.162245
N	-6.734571	1.105013	2.009600
C	-3.582655	0.285373	0.776363
C	-1.756077	-0.359353	-0.765450
H	-1.688075	-1.310134	-1.311612
H	-1.376383	0.459895	-1.394415
H	-1.182931	-0.419403	0.164979
C	-3.401376	0.679646	2.963584
C	-5.415540	0.893916	2.018765
C	-1.317099	0.387988	4.038032
C	-0.980984	-0.951598	3.866504
H	-1.763425	-1.696749	3.727448
C	-7.531652	1.617862	3.100482
H	-7.825931	2.657633	2.890196
H	-8.429005	0.994601	3.216522
H	-6.928317	1.576574	4.013195
C	-0.351608	1.371097	4.216925
H	-0.653840	2.409959	4.352389
O	-6.613295	-1.405486	-0.709332
O	-6.127502	2.046509	-1.774921
O	4.049287	0.161865	-1.422418
O	2.683049	-0.718833	4.146207
N	4.894932	-0.552549	0.814026
N	3.149666	0.244297	-0.374386
N	2.778441	-0.222380	1.891385
O	7.321395	-1.104878	0.754904
N	4.690947	-0.963178	3.168358
N	6.716629	-1.155778	1.998517
C	3.591356	-0.185485	0.809564
C	1.769452	0.502395	-0.719343
H	1.705127	1.452972	-1.266043
H	1.382674	-0.315381	-1.346006
H	1.199526	0.566066	0.212913
C	3.410883	-0.623296	2.989176
C	5.407601	-0.895412	2.022739
C	1.330131	-0.331661	4.055348
C	0.995967	1.004764	4.230072
H	1.780077	1.748181	4.373356
C	7.508573	-1.699642	3.077425
H	7.791476	-2.737663	2.844391
H	8.412831	-1.088745	3.206385
H	6.905853	-1.671956	3.991004
C	0.364809	-1.315136	3.869035
H	0.666946	-2.354169	3.735062
U	6.300590	-0.328228	-1.166216
O	6.670946	1.401203	-0.720195
O	6.038040	-2.034061	-1.762781
O	8.763075	-0.560878	-1.882923
H	9.119487	-1.477263	-1.849540
H	9.395787	-0.033715	-1.344488
O	6.199020	0.403536	-3.633917
H	5.617805	-0.144705	-4.208115
H	5.893739	1.326254	-3.787143
O	-6.136072	-0.448751	-3.617708
H	-5.718575	-1.332664	-3.729342
H	-5.606800	0.144145	-4.197722
O	-8.782021	0.493824	-1.887198
H	-9.405166	-0.054850	-1.359098
H	-9.164335	1.399556	-1.852466

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:	1993.18857342
COSMO surface volume:	4114.92377132

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-383.216658	eV
Kinetic Energy	286.852146	eV
Coulomb (Steric+OrbInt) Energy	65.777769	eV
XC Energy	-386.823695	eV
Solvation	-2.521163	eV
Dispersion Energy	-7.345652	eV
Total Bonding Energy	-427.277244	eV

Fit Test

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


Sum-of-Fragments:	0.00000000080887
Orthogonalized Fragments:	0.00113971120300
SCF:	0.00249462992230

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