/No_Solvent/Reactants/V_BP V_BP

Title:	/No_Solvent/Reactants/V_BP V_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6035
Program:	ADF 2016
Author:	González Fabra, Joan
Formula:	C 21 H 12 Cl 6 N 1 O 4 V 1
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

45
/No_Solvent/Reactants/V_BP V_BP
O	-5.336000	1.349200	2.100000
C	-6.047700	0.208400	2.102200
C	-7.453100	0.251700	2.005200
C	-8.213400	-0.913300	2.062300
C	-7.555700	-2.132600	2.215500
C	-6.165600	-2.206700	2.304100
C	-5.408400	-1.038400	2.245800
H	-1.350300	-1.438300	1.247500
H	-9.298000	-0.865900	1.985400
H	-5.671400	-3.171100	2.415200
H	-4.676300	-1.217200	-0.101600
V	-4.075600	2.022400	0.959700
H	-1.644200	-0.251200	2.533900
O	-2.417800	2.275600	1.733200
N	-3.238300	-0.428900	1.196000
O	-4.116100	1.503000	-0.782000
C	-1.389200	1.963900	0.899100
C	-1.014900	0.617300	0.707300
C	0.065700	0.304500	-0.115600
C	0.754200	1.324900	-0.766800
C	0.400200	2.664300	-0.605100
C	-0.669800	2.975400	0.228400
C	-1.772500	-0.441900	1.459100
H	0.352900	-0.735600	-0.264200
H	0.942200	3.454600	-1.120900
C	-3.315900	0.764300	-1.573000
C	-2.750700	1.357900	-2.720800
C	-1.917600	0.634100	-3.567500
C	-1.654600	-0.700700	-3.262700
C	-2.193400	-1.310500	-2.131800
C	-3.012800	-0.577800	-1.274200
H	-1.479600	1.107100	-4.444200
H	-1.954900	-2.347700	-1.899300
C	-3.578400	-1.195300	-0.029600
H	-3.230100	-2.239400	0.060000
C	-3.912500	-1.057900	2.364300
H	-3.561500	-2.095900	2.496800
H	-3.610600	-0.484300	3.252800
Cl	-1.127600	4.638600	0.451300
Cl	-8.242800	1.788700	1.807600
Cl	-0.601100	-1.616200	-4.313100
Cl	-8.499900	-3.601800	2.286800
Cl	-3.080800	3.030300	-3.061000
O	-4.624600	3.522500	0.826200
Cl	2.077700	0.921300	-1.834300

MOLECULAR INFO

Charge:

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-277.7373	eV
Kinetic Energy	259.2189	eV
Coulomb (Steric+OrbInt) Energy	0.6510	eV
XC Energy	-273.4175	eV
Dispersion Energy	-1.3417	eV
Total Bonding Energy	-292.6266	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008746
Orthogonalized Fragments:	0.00001390132094
SCF:	0.00001561005065

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-8.41040041	22.91161993	0.98118505	-1.16780798	-10.41911623	9.57820838

Report data

Creative Commons License

This HTML file

Creative Commons License