/enl enl(4-)

Title:	/enl enl(4-)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312085
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C12H18N12O4
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)

46
/enl enl(4-)
O	0.235756	-4.617956	-5.479389
O	-2.407367	-5.561962	-1.621759
N	1.059766	-2.244653	-2.872821
N	0.794102	-3.592624	-4.760195
N	1.337210	-1.049635	-0.911382
H	1.778148	-0.394358	-1.562170
N	-0.523904	-4.100186	-2.926077
N	-0.244254	-2.756939	-0.906799
N	-1.782385	-4.499686	-1.022949
C	0.434114	-3.311575	-3.489537
C	0.663385	-2.064580	-1.599556
C	-0.828461	-3.771052	-1.639672
C	0.697022	-0.413496	0.238503
H	1.425079	0.268268	0.703704
H	0.429218	-1.195514	0.965170
C	1.801091	-2.833909	-5.476899
H	2.615193	-3.513701	-5.783561
H	2.201162	-2.033306	-4.845351
H	1.349708	-2.404054	-6.388390
C	-2.183307	-4.255867	0.350631
H	-3.279682	-4.138979	0.381193
H	-1.696750	-3.352917	0.735002
H	-1.910817	-5.126226	0.974117
O	-0.117967	4.585712	5.580469
O	2.533113	5.532450	1.728531
N	-0.931322	2.209639	2.973183
N	-0.671342	3.557863	4.861077
N	-1.203748	1.014834	1.010948
H	-1.644865	0.358592	1.660653
N	0.648992	4.067988	3.029301
N	0.375626	2.724025	1.009637
N	1.911019	4.469004	1.128759
C	-0.308548	3.277566	3.591063
C	-0.532254	2.030217	1.700660
C	0.956750	3.739154	1.743575
C	-0.561863	0.380453	-0.138907
H	-1.289125	-0.301243	-0.605445
H	-0.293915	1.163461	-0.864470
C	-1.679490	2.798263	5.575263
H	-2.500245	3.474771	5.871488
H	-2.069870	1.990886	4.946273
H	-1.231889	2.377684	6.492828
C	2.314749	4.225843	-0.244089
H	3.411286	4.109852	-0.272729
H	1.829666	3.322576	-0.629643
H	2.042690	5.096159	-0.867815

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	1382.07069307
COSMO surface volume:	2614.04212208

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-256.750172	eV
Kinetic Energy	198.979091	eV
Coulomb (Steric+OrbInt) Energy	90.841402	eV
XC Energy	-304.213855	eV
Solvation	-24.274282	eV
Dispersion Energy	-5.473865	eV
Total Bonding Energy	-300.891679	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012544
Orthogonalized Fragments:	0.00057894680039
SCF:	0.00182478776445

MOs / SFO gross populations

AllHomo/Lumo range: