/qtn qtn(4-)

Title:	/qtn qtn(4-)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312089
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C16H16N10O6
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)

48
/qtn qtn(4-)
O	-3.907982	-0.185088	-1.676340
O	-2.589836	1.063477	3.928055
N	-5.027421	0.530622	0.706142
N	-3.150059	0.011810	-0.559166
N	-2.784249	0.603597	1.661139
O	-7.683126	0.961695	1.053656
N	-4.687824	0.984819	3.082184
N	-6.804393	1.068499	2.092858
C	-3.677138	0.383123	0.620999
C	-1.721664	-0.192221	-0.737970
H	-1.567675	-1.192086	-1.175386
H	-1.325752	0.560605	-1.440741
H	-1.203787	-0.117233	0.222193
C	-3.399454	0.854485	2.797554
C	-5.482525	0.860804	1.946443
C	-1.276244	0.597537	3.848518
C	-0.995105	-0.744864	3.582771
H	-1.807535	-1.430380	3.343103
C	-7.413260	1.413457	3.365893
H	-7.933378	2.380681	3.261057
H	-8.160182	0.643799	3.623782
H	-6.656011	1.479541	4.154031
C	-0.252800	1.493846	4.146998
H	-0.496136	2.538292	4.349488
O	3.829614	0.094913	-1.626543
O	2.662148	-0.761613	4.080794
N	4.988605	-0.614009	0.739552
N	3.113230	0.036613	-0.467134
N	2.813113	-0.336280	1.808819
O	7.613364	-1.252472	0.994744
N	4.700343	-1.030514	3.130597
N	6.766656	-1.280853	2.066507
C	3.661842	-0.313018	0.710404
C	1.697800	0.340894	-0.602156
H	1.589716	1.349199	-1.035513
H	1.240605	-0.385507	-1.293970
H	1.202945	0.293397	0.372505
C	3.434743	-0.698583	2.911836
C	5.460706	-0.968421	1.967359
C	1.346475	-0.295915	3.942332
C	1.069545	1.042026	4.198859
H	1.885630	1.726128	4.436414
C	7.387573	-1.694432	3.312315
H	7.805626	-2.707178	3.182566
H	8.216088	-1.003953	3.543577
H	6.659396	-1.692707	4.130266
C	0.324812	-1.190565	3.627603
H	0.569388	-2.234381	3.424852

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:	1449.04925522
COSMO surface volume:	2839.25056101

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-289.838103	eV
Kinetic Energy	217.414703	eV
Coulomb (Steric+OrbInt) Energy	105.080832	eV
XC Energy	-327.435084	eV
Solvation	-23.915201	eV
Dispersion Energy	-6.097347	eV
Total Bonding Energy	-324.790203	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015024
Orthogonalized Fragments:	0.00067066965491
SCF:	0.00189836527749

MOs / SFO gross populations

AllHomo/Lumo range: