/bihyat UO2(bihyat)

Title:	/bihyat UO2(bihyat)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312090
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C9H18N6O7U
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)

41
/bihyat UO2(bihyat)
U	-0.002574	0.055708	0.096871
O	-1.651028	-1.944053	-0.095688
O	2.067071	1.041737	0.158853
N	0.110626	6.510747	0.011130
O	-2.013856	1.114887	0.383154
O	0.093480	-0.325397	1.886283
O	0.258218	8.365370	2.159912
N	2.289182	2.395887	-0.088585
N	-2.213173	2.475091	0.147473
C	3.644168	2.845356	0.160570
H	4.328539	2.317671	-0.516238
H	3.685287	3.922786	-0.033788
H	3.923490	2.642195	1.207505
C	0.087504	5.144959	0.053624
N	1.285824	4.513115	-0.010619
O	1.578140	-1.978631	-0.284943
N	-1.133281	4.556065	0.110582
C	1.197743	3.179603	0.055563
N	0.049549	2.479920	0.238210
C	-1.070650	7.285031	0.407692
H	-1.976208	6.700794	0.209945
H	-1.086968	8.208177	-0.193923
C	-3.519848	2.973238	0.528801
H	-4.286145	2.469926	-0.074894
H	-3.701365	2.780772	1.598868
H	-3.540880	4.051294	0.334468
C	1.407481	7.580406	1.769500
H	1.438044	6.643654	2.358307
H	2.293184	8.189417	2.002231
C	-1.085723	3.220227	0.173988
C	-0.956269	7.629379	1.889892
H	-1.787469	8.274702	2.208934
H	-0.965505	6.694600	2.482386
C	1.355363	7.238582	0.283555
H	1.342963	8.163511	-0.315367
H	2.212658	6.622652	-0.008532
O	-0.102985	0.240706	-1.719203
H	2.168229	-1.866678	-1.064207
H	2.197244	-2.145584	0.460921
H	-2.293295	-1.853319	-0.835134
H	-2.215872	-2.081873	0.697546

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:	1189.85775141
COSMO surface volume:	2374.25839217

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-214.062413	eV
Kinetic Energy	170.010107	eV
Coulomb (Steric+OrbInt) Energy	25.870780	eV
XC Energy	-228.751863	eV
Solvation	-1.329086	eV
Dispersion Energy	-4.260599	eV
Total Bonding Energy	-252.523067	eV

Fit Test

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


Sum-of-Fragments:	0.00000000041140
Orthogonalized Fragments:	0.00061130427078
SCF:	0.00161505809478

MOs / SFO gross populations

AllHomo/Lumo range: