/enl _(VO2)2enl_

Title:	/enl _(VO2)2enl_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312084
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C12H18N12O8V2
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)

52
/enl _(VO2)2enl_
V	-6.156506	-3.309379	0.367079
O	-6.373007	-2.331375	2.097478
O	-6.542665	-4.820467	0.948916
V	6.156506	3.309379	-0.367079
O	6.542665	4.820467	-0.948916
O	7.380434	2.685430	0.564142
O	-4.833251	-3.933332	-1.011664
O	-7.380434	-2.685430	-0.564142
N	-3.591952	-0.141720	1.502015
N	-5.623731	-1.140735	2.233748
N	-1.666851	0.672541	0.545544
H	-1.642804	1.250380	1.386028
N	-4.583427	-2.050250	0.494722
N	-2.603479	-1.168688	-0.485369
N	-3.811037	-3.026314	-1.339483
C	-4.551921	-1.071755	1.422632
C	-2.655932	-0.257925	0.514523
C	-3.615880	-2.048973	-0.446767
C	-0.458733	0.562698	-0.254172
H	0.072734	1.522149	-0.196972
H	-0.734739	0.369365	-1.301067
C	-5.680610	-0.550180	3.553009
H	-6.720810	-0.286586	3.783868
H	-5.063171	0.355228	3.541751
H	-5.295312	-1.256876	4.306211
C	-2.825518	-3.514998	-2.274192
H	-2.369632	-4.440892	-1.889388
H	-2.058868	-2.739275	-2.383170
H	-3.301776	-3.708960	-3.244783
O	6.373007	2.331375	-2.097478
O	4.833251	3.933332	1.011664
N	3.591952	0.141720	-1.502015
N	5.623731	1.140735	-2.233748
N	1.666851	-0.672541	-0.545544
H	1.642804	-1.250380	-1.386028
N	4.583427	2.050250	-0.494722
N	2.603479	1.168688	0.485369
N	3.811037	3.026314	1.339483
C	4.551921	1.071755	-1.422632
C	2.655932	0.257925	-0.514523
C	3.615880	2.048973	0.446767
C	0.458733	-0.562698	0.254172
H	-0.072734	-1.522149	0.196972
H	0.734739	-0.369365	1.301067
C	5.680610	0.550180	-3.553009
H	6.720810	0.286586	-3.783868
H	5.063171	-0.355228	-3.541751
H	5.295312	1.256876	-4.306211
C	2.825518	3.514998	2.274192
H	2.369632	4.440892	1.889388
H	2.058868	2.739275	2.383170
H	3.301776	3.708960	3.244783

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:	1589.51473802
COSMO surface volume:	3094.42413131

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-306.203997	eV
Kinetic Energy	234.534415	eV
Coulomb (Steric+OrbInt) Energy	67.100415	eV
XC Energy	-328.873291	eV
Solvation	-7.748446	eV
Dispersion Energy	-6.539283	eV
Total Bonding Energy	-347.730190	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024926
Orthogonalized Fragments:	0.00078123633806
SCF:	0.00199604148604

MOs / SFO gross populations

AllHomo/Lumo range: