/qtn _(VO2)2qtn_

Title:	/qtn _(VO2)2qtn_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312088
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C16H16N10O10V2
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)

54
/qtn _(VO2)2qtn_
V	-6.179668	0.149232	-0.738613
O	-4.296507	-0.154273	-1.418386
O	-2.651663	0.824898	4.058818
N	-4.956065	0.476301	0.836314
N	-3.295174	-0.232944	-0.446832
N	-2.792627	0.291778	1.813038
O	-7.311579	1.036815	0.677006
N	-4.695995	0.997348	3.145820
N	-6.755659	1.111416	1.959388
C	-3.641172	0.182777	0.766228
C	-1.951547	-0.474637	-0.915938
H	-1.924240	-1.423879	-1.467271
H	-1.626499	0.349792	-1.568361
H	-1.304489	-0.535106	-0.033907
C	-3.411209	0.683324	2.925401
C	-5.448122	0.877845	2.028284
C	-1.307149	0.415134	3.975106
C	-0.992703	-0.936171	3.872280
H	-1.787961	-1.675763	3.783417
C	-7.576607	1.730144	2.971780
H	-7.821804	2.761107	2.674426
H	-8.498887	1.147751	3.100293
H	-7.006257	1.737076	3.907091
C	-0.323698	1.391160	4.090481
H	-0.608038	2.440440	4.174961
O	-6.818471	-1.378630	-0.789135
O	-6.708041	1.066600	-2.018623
O	4.273233	0.199963	-1.401014
O	2.676375	-0.754396	4.092790
N	4.942877	-0.465339	0.839355
N	3.288939	0.310240	-0.414587
N	2.803432	-0.205680	1.851765
O	7.275006	-1.105900	0.639583
N	4.699300	-0.998016	3.147389
N	6.736793	-1.169925	1.930170
C	3.638403	-0.125493	0.791197
C	1.943154	0.569020	-0.869679
H	1.921822	1.516461	-1.424134
H	1.601352	-0.253699	-1.515789
H	1.305930	0.640056	0.018728
C	3.423877	-0.634249	2.950202
C	5.439068	-0.892212	2.020811
C	1.330807	-0.343748	3.999285
C	1.017934	1.005370	4.107205
H	1.814617	1.743638	4.199631
C	7.550223	-1.827512	2.923701
H	7.755609	-2.862622	2.611365
H	8.493710	-1.278472	3.045114
H	6.993268	-1.825865	3.867076
C	0.347979	-1.319929	3.877725
H	0.632510	-2.369420	3.796976
V	6.154813	-0.165769	-0.749073
O	6.838152	1.343096	-0.792762
O	6.636046	-1.085130	-2.046331

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:	1678.86539911
COSMO surface volume:	3346.61946190

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-339.249255	eV
Kinetic Energy	251.876182	eV
Coulomb (Steric+OrbInt) Energy	82.513826	eV
XC Energy	-351.792216	eV
Solvation	-7.313662	eV
Dispersion Energy	-7.103721	eV
Total Bonding Energy	-371.068834	eV

Fit Test

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


Sum-of-Fragments:	0.00000000027368
Orthogonalized Fragments:	0.00082378591909
SCF:	0.00202388854619

MOs / SFO gross populations

AllHomo/Lumo range: