/No_Solvent/IC_HLigand IC

Title:	/No_Solvent/IC_HLigand IC_HLigand
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6032
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_HLigand IC_HLigand
O	-5.857600	1.252700	1.785800
C	-6.357500	0.022600	1.828900
C	-7.737200	-0.174800	1.583900
C	-8.313300	-1.438800	1.636700
C	-7.501000	-2.529800	1.945800
C	-6.139000	-2.373500	2.191300
C	-5.562900	-1.103700	2.137000
H	-1.564000	-1.077800	2.102400
H	-9.375400	-1.567700	1.437700
H	-5.519800	-3.238700	2.426000
H	-4.487000	-1.224500	0.022200
V	-4.332400	2.120700	1.156000
H	-2.006400	0.459900	2.877800
O	-2.527500	2.521200	0.816500
N	-3.357000	-0.156700	1.414700
O	-4.619800	1.560300	-0.597100
C	-1.369200	1.932400	0.499200
C	-1.018400	0.659000	0.991500
C	0.201200	0.084900	0.638400
C	1.073000	0.768900	-0.206900
C	0.754700	2.026900	-0.713000
C	-0.461800	2.598800	-0.353700
C	-1.956700	-0.064100	1.911900
H	0.462100	-0.904700	1.011800
H	1.433500	2.553600	-1.380800
C	-3.709000	1.036100	-1.424900
C	-3.391100	1.685500	-2.636000
C	-2.421000	1.183900	-3.499100
C	-1.766700	0.004700	-3.148600
C	-2.074000	-0.677100	-1.973100
C	-3.040900	-0.167700	-1.107300
H	-2.175700	1.711800	-4.418500
H	-1.548500	-1.596500	-1.718200
C	-3.435200	-0.922000	0.133000
H	-2.835300	-1.844000	0.217000
C	-4.109200	-0.915300	2.456900
H	-3.641800	-1.903700	2.608900
H	-3.994600	-0.358900	3.398700
Cl	-0.893000	4.160700	-0.989100
Cl	-8.728600	1.204000	1.198400
Cl	-0.518000	-0.621500	-4.204200
Cl	-8.213600	-4.125900	2.017600
Cl	-4.219000	3.163800	-3.042200
O	-4.893900	3.623100	1.194200
Cl	2.591400	0.028900	-0.661300
O	-3.792900	2.176200	3.276500
C	-3.402600	3.376600	4.032900
H	-4.593600	1.830300	3.715500
H	-3.406600	3.083800	5.091400
H	-4.149800	4.163500	3.857300
C	-2.019100	3.859300	3.649800
H	-1.338800	2.994200	3.556400
H	-1.654700	4.475500	4.483600
O	-1.972800	4.690100	2.488800
H	-2.176100	4.118700	1.717600

MOLECULAR INFO

Charge:

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-315.2922	eV
Kinetic Energy	306.4458	eV
Coulomb (Steric+OrbInt) Energy	-13.0031	eV
XC Energy	-323.1137	eV
Dispersion Energy	-1.7130	eV
Total Bonding Energy	-346.6763	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009714
Orthogonalized Fragments:	0.00001594936167
SCF:	0.00001862943403

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
-18.54852163	16.21990552	-21.01979355	-15.18237977	3.44002484	33.73090139

Report data

This HTML file

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