/No_Solvent/IC_HOax IC

Title:	/No_Solvent/IC_HOax IC_HOax
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6037
Program:	ADF 2016
Author:	González Fabra, Joan
Formula:	C 23 H 18 Cl 6 N 1 O 6 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]

55
/No_Solvent/IC_HOax IC_HOax
O	-5.751800	1.284100	1.824500
C	-6.291900	0.072100	1.866300
C	-7.683300	-0.076100	1.655200
C	-8.300000	-1.321500	1.699000
C	-7.516700	-2.444200	1.965100
C	-6.144600	-2.337100	2.179900
C	-5.528800	-1.085900	2.134700
H	-1.528600	-1.208900	1.963900
H	-9.370400	-1.411600	1.524900
H	-5.548700	-3.226300	2.383500
H	-4.510000	-1.232400	-0.014600
V	-4.217900	2.097400	1.138900
H	-1.906700	0.302900	2.808200
O	-2.440500	2.431000	0.754400
N	-3.311400	-0.216000	1.359100
O	-4.594100	1.530600	-0.599500
C	-1.287800	1.844400	0.444600
C	-0.954200	0.553800	0.908900
C	0.261200	-0.024200	0.549100
C	1.146300	0.671000	-0.273100
C	0.847600	1.946400	-0.748000
C	-0.363600	2.524200	-0.381400
C	-1.897300	-0.178400	1.819200
H	0.510200	-1.025200	0.900000
H	1.538500	2.481900	-1.396000
C	-3.696400	1.012100	-1.447600
C	-3.372300	1.681300	-2.645400
C	-2.417400	1.178900	-3.525300
C	-1.784800	-0.020600	-3.204700
C	-2.097700	-0.720700	-2.041500
C	-3.049100	-0.209900	-1.159600
H	-2.166900	1.721400	-4.434800
H	-1.588000	-1.655000	-1.809200
C	-3.446000	-0.969000	0.076500
H	-2.877500	-1.912700	0.138100
C	-4.064400	-0.944400	2.422700
H	-3.624600	-1.945500	2.573400
H	-3.918400	-0.374800	3.351700
Cl	-0.771900	4.107900	-0.974500
Cl	-8.639000	1.342000	1.322800
Cl	-0.555300	-0.648400	-4.282400
Cl	-8.279000	-4.018600	2.020700
Cl	-4.172200	3.185000	-3.014200
O	-4.768800	3.616300	1.196100
Cl	2.658500	-0.075700	-0.736700
O	-3.592500	2.115700	3.224100
C	-2.573200	2.994800	3.801400
H	-4.403700	2.212000	3.758700
H	-1.601700	2.589800	3.492500
H	-2.670900	2.909500	4.891000
C	-2.713300	4.437200	3.343100
H	-2.468700	4.518000	2.273500
H	-1.987300	5.039400	3.908500
O	-4.021000	4.960000	3.600600
H	-4.571400	4.665400	2.843800

MOLECULAR INFO

Charge:

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-315.4179	eV
Kinetic Energy	306.6236	eV
Coulomb (Steric+OrbInt) Energy	-13.1876	eV
XC Energy	-323.1461	eV
Dispersion Energy	-1.6990	eV
Total Bonding Energy	-346.8270	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009717
Orthogonalized Fragments:	0.00001608666034
SCF:	0.00001861701780

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
-22.25567934	24.16680698	-7.21371571	-4.16574823	-3.50187969	26.42142756

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment