/No_Solvent/Alk_Isom Alk

Title:	/No_Solvent/Alk_Isom Alk_Isom
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6031
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/Alk_Isom Alk_Isom
O	-5.803600	1.399800	1.566300
C	-6.350000	0.195100	1.651700
C	-7.719100	-0.000200	1.368000
C	-8.302500	-1.257900	1.481900
C	-7.506800	-2.333300	1.878500
C	-6.149900	-2.173900	2.157100
C	-5.570700	-0.911000	2.050000
H	-1.604700	-0.899800	2.064100
H	-9.359200	-1.394700	1.260400
H	-5.544100	-3.028000	2.457600
H	-4.476900	-1.203600	-0.023900
V	-4.248000	2.163000	0.951900
H	-2.004000	0.706100	2.699800
O	-2.518600	2.478100	0.330800
N	-3.362900	-0.003000	1.277200
O	-4.647800	1.475800	-0.787100
C	-1.339100	1.903800	0.144400
C	-0.989500	0.709400	0.808600
C	0.242600	0.107100	0.567200
C	1.138400	0.695300	-0.324700
C	0.827900	1.880200	-0.989100
C	-0.407500	2.474300	-0.751700
C	-1.957900	0.104700	1.780200
H	0.498100	-0.826400	1.067700
H	1.529100	2.332600	-1.687700
C	-3.757900	0.948500	-1.622700
C	-3.472900	1.534200	-2.871600
C	-2.507400	1.000200	-3.720100
C	-1.825500	-0.145800	-3.312500
C	-2.095500	-0.763500	-2.091400
C	-3.056100	-0.217500	-1.244200
H	-2.282600	1.479200	-4.671000
H	-1.545600	-1.655000	-1.792200
C	-3.430800	-0.875100	0.054800
H	-2.813100	-1.771300	0.223000
C	-4.129400	-0.673300	2.381400
H	-3.644800	-1.631500	2.627300
H	-4.045200	-0.015800	3.258500
Cl	-0.831700	3.945500	-1.579600
Cl	-8.681700	1.361400	0.872600
Cl	-0.582100	-0.808600	-4.352300
Cl	-8.232400	-3.917900	2.018300
Cl	-4.329200	2.984000	-3.326700
O	-4.931500	3.807000	0.511600
Cl	2.680000	-0.075000	-0.631200
O	-3.850300	5.542500	2.487500
C	-2.611400	4.830900	2.474600
H	-4.409100	5.109800	1.803100
H	-1.873100	5.428100	3.028900
H	-2.250600	4.699800	1.443200
C	-2.711800	3.462200	3.155100
H	-2.932500	3.575200	4.228100
H	-1.742100	2.943000	3.053700
O	-3.747500	2.668300	2.599600
H	-5.104600	3.896600	-0.446600

MOLECULAR INFO

Charge:

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-316.6360	eV
Kinetic Energy	306.7956	eV
Coulomb (Steric+OrbInt) Energy	-12.1191	eV
XC Energy	-323.0573	eV
Dispersion Energy	-1.7033	eV
Total Bonding Energy	-346.7201	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009724
Orthogonalized Fragments:	0.00001638489862
SCF:	0.00001905105840

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
-10.81747069	24.70515958	4.28888711	-6.36671480	-14.36629935	17.18418549

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