/pdl _(VO2)2pdl_

Title:	/pdl _(VO2)2pdl_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312080
Program:	AMS 2020.101
Author:	Bandeira, Nuno
Formula:	C16H18N12O8V2
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)

56
/pdl _(VO2)2pdl_
V	0.280040	1.407308	-7.264448
O	0.028830	2.477555	-5.575577
N	0.185795	0.063912	-5.760615
N	0.258083	1.791476	-4.372249
N	0.300074	-0.385389	-3.427230
O	-0.016317	-0.373646	-8.131672
N	0.272669	-2.202345	-5.055361
N	0.238649	-1.503905	-7.329895
C	0.242823	0.458864	-4.473087
C	-0.009294	2.542647	-3.166787
H	0.633117	3.432358	-3.144532
H	-1.068726	2.841841	-3.135144
H	0.222543	1.897247	-2.312540
C	0.308818	-1.681325	-3.796328
C	0.224188	-1.262060	-6.010279
C	0.409627	-2.520063	-1.425202
C	0.839994	-3.649362	-0.704283
H	1.135901	-4.553022	-1.240421
C	-0.100347	-2.768974	-7.942569
H	-1.172170	-2.792469	-8.196781
H	0.503248	-2.903729	-8.849447
H	0.129744	-3.562417	-7.222484
C	0.026914	-1.377812	-0.707979
H	-0.320472	-0.499828	-1.242373
O	1.841351	1.770378	-7.690347
O	-0.815935	2.253268	-8.186845
O	-1.302350	2.142051	5.642943
N	-0.127436	0.023101	5.758210
N	-1.037653	1.528203	4.410250
N	-0.252987	-0.491139	3.439234
O	0.298864	-0.304341	8.119142
N	0.777060	-2.043384	5.014208
N	0.847877	-1.280712	7.265789
C	-0.473859	0.320363	4.490378
C	-1.792643	2.034983	3.287735
H	-2.870990	1.923177	3.480406
H	-1.546640	3.093459	3.131073
H	-1.510227	1.453577	2.403777
C	0.378790	-1.632343	3.777344
C	0.502379	-1.151133	5.976491
C	0.536079	-2.475332	1.402876
C	0.094671	-1.352843	0.685862
H	-0.197336	-0.456756	1.221816
C	1.196934	-2.527502	7.908636
H	1.955205	-2.336829	8.678560
H	0.303600	-2.983422	8.364702
H	1.606834	-3.195562	7.142351
C	0.898380	-3.628999	0.680774
H	1.238408	-4.517779	1.215683
V	-0.328762	1.383943	7.235151
O	-1.487417	1.773175	8.363227
O	0.993805	2.377143	7.356438
N	0.672085	-2.539617	2.794883
H	1.116660	-3.385808	3.155602
N	0.356322	-2.639707	-2.820391
H	0.450089	-3.587057	-3.190724

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:	1739.97994759
COSMO surface volume:	3313.54674262

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-345.240238	eV
Kinetic Energy	263.478172	eV
Coulomb (Steric+OrbInt) Energy	75.589365	eV
XC Energy	-361.301590	eV
Solvation	-7.623192	eV
Dispersion Energy	-7.333666	eV
Total Bonding Energy	-382.431155	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025687
Orthogonalized Fragments:	0.00082879803168
SCF:	0.00213910872672

MOs / SFO gross populations

AllHomo/Lumo range: