/bihyat bihyat(2-)

Title:	/bihyat bihyat(2-)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312092
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C9H14N6O3
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)

32
/bihyat bihyat(2-)
O	3.157409	-1.141860	2.395763
N	-1.674051	1.292730	-0.000000
O	3.157409	-1.141860	-2.395763
O	-4.039017	-0.341103	-0.000000
N	1.924532	-0.547936	2.316238
N	1.924532	-0.547936	-2.316238
C	1.296825	-0.277008	3.596818
H	1.920764	0.431195	4.170452
H	0.295257	0.140612	3.448947
H	1.232719	-1.220014	4.166859
C	-0.433268	0.619627	-0.000000
N	0.095113	0.361269	1.203026
N	0.095113	0.361269	-1.203026
C	1.331087	-0.247716	1.140921
N	1.998379	-0.578496	-0.000000
C	-2.503309	1.141066	-1.205151
H	-1.866899	1.223939	-2.094491
H	-3.247736	1.956382	-1.207097
C	1.296825	-0.277008	-3.596818
H	1.920764	0.431195	-4.170452
H	1.232719	-1.220014	-4.166859
H	0.295257	0.140612	-3.448947
C	-3.216065	-0.205102	1.184696
H	-2.461488	-1.015195	1.209042
H	-3.896379	-0.311341	2.043727
C	1.331087	-0.247716	-1.140921
C	-3.216065	-0.205102	-1.184696
H	-3.896379	-0.311341	-2.043727
H	-2.461488	-1.015195	-1.209042
C	-2.503309	1.141066	1.205151
H	-3.247736	1.956382	1.207097
H	-1.866899	1.223939	2.094491

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

Solvation input

Solvent name:	Water
Radius of the Solvent (RSOL)	1.93	Å
Dielectric Constant (EPSL)	78.39
COSMO surface area:	917.92551500
COSMO surface volume:	1740.07014575

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-167.936820	eV
Kinetic Energy	134.689437	eV
Coulomb (Steric+OrbInt) Energy	44.607228	eV
XC Energy	-199.170754	eV
Solvation	-9.604944	eV
Dispersion Energy	-3.692430	eV
Total Bonding Energy	-201.108273	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008225
Orthogonalized Fragments:	0.00038277692374
SCF:	0.00133112412716

MOs / SFO gross populations

AllHomo/Lumo range: