Cyhalothrin_CONF121_octanol

Title:	Cyhalothrin_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455854
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF121_octanol
Cl	2.586258	-5.102462	-0.506708
F	5.410648	-2.523601	-1.167451
F	4.845808	-4.247993	-2.327162
F	5.521071	-4.492101	-0.305268
O	-0.959240	0.264009	-1.118122
O	-1.454834	-1.803823	-0.428286
O	-3.468012	3.515810	2.145598
N	-2.246595	2.298536	-3.373155
C	1.121724	-1.336729	1.314127
C	1.434325	-2.244795	0.154697
C	0.746460	-0.915695	-0.090963
C	0.070239	-1.796595	2.293387
C	2.229465	-0.545331	1.966670
C	2.807438	-2.418311	-0.322500
C	-0.656678	-0.910773	-0.543292
C	3.385998	-3.575422	-0.623735
C	-2.312065	0.450078	-1.528805
C	4.795683	-3.704193	-1.106312
C	-3.187865	0.860232	-0.369967
C	-2.259764	1.491237	-2.556583
C	-2.897166	2.036749	0.316613
C	-4.237377	0.047048	0.022665
C	-3.673737	2.391978	1.408741
C	-5.009642	0.419693	1.116704
C	-4.733282	1.581447	1.812090
C	-2.486727	4.402623	1.764857
C	-2.820419	5.467332	0.942516
C	-1.195040	4.240633	2.241482
C	-1.841588	6.389297	0.598552
C	-0.224401	5.168016	1.888948
C	-0.543525	6.241192	1.067815
H	0.791363	-3.113938	0.077069
H	1.357584	-0.123704	-0.509004
H	-0.461367	-0.943783	2.719525
H	-0.663711	-2.469697	1.857468
H	0.551177	-2.329094	3.115566
H	2.791191	-1.173417	2.659880
H	2.934056	-0.119943	1.253473
H	1.808769	0.283384	2.538014
H	3.405992	-1.522831	-0.437660
H	-2.709558	-0.453048	-2.001765
H	-2.073109	2.662434	-0.005124
H	-4.453786	-0.866988	-0.514639
H	-5.833103	-0.206601	1.433467
H	-5.334934	1.869542	2.665139
H	-3.835314	5.577850	0.581571
H	-0.952370	3.402905	2.883375
H	-2.097023	7.225149	-0.039719
H	0.785487	5.049462	2.259272
H	0.216655	6.961986	0.796781

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.727753
F2	C18	1.332560
F3	C18	1.337425
F4	C18	1.337407
O5	C15	1.342418
O5	C17	1.425980
O6	C15	1.203253
O7	C26	1.376343
O7	C23	1.359514
N8	C20	1.148344
C9	C11	1.514058
C9	C13	1.509706
C9	C10	1.505517
C9	C12	1.508658
C10	C14	1.463989
C10	H32	1.083898
C10	C11	1.516580
C11	C15	1.474253
C11	H33	1.084196
C12	H36	1.091254
C12	H34	1.091552
C12	H35	1.087094
C13	H39	1.090957
C13	H37	1.091132
C13	H38	1.089061
C14	C16	1.328300
C14	H40	1.083242
C16	C18	1.495552
C17	C19	1.509357
C17	C20	1.463925
C17	H41	1.094225
C19	C22	1.384523
C19	C21	1.392871
C21	H42	1.083543
C21	C23	1.386360
C22	C24	1.390028
C22	H43	1.082123
C23	C25	1.393659
C24	C25	1.381886
C24	H44	1.081976
C25	H45	1.082902
C26	C27	1.386074
C26	C28	1.386314
C27	H46	1.082824
C27	C29	1.387963
C28	H47	1.082914
C28	C30	1.387970
C29	H48	1.082259
C29	C31	1.388204
C30	H49	1.082159
C30	C31	1.388455
C31	H50	1.082071

Solvation input


CPCM Dielectric	-0.03293293Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.19057726	Eh
Nuclear Repulsion	3095.15128435	Eh
Electronic Energy	-5023.34186161	Eh
One Electron Energy	-8797.02179985	Eh
Two Electron Energy	3773.67993824	Eh
Potential Energy	-3849.80560336	Eh
Kinetic Energy	1921.61502610	Eh
Virial Ratio	2.00342189
Dispersion correction	-0.024803596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92261	30.78896	-0.13365
y	36.61484	-35.80049	0.81435
z	23.13398	-21.29597	1.83801
μ [Debye]			5.12114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19057726	Eh
Final Single Point Energy	-1928.21538086
CPCM Dielectric	-0.03293293	Eh
Nuclear Repulsion	3095.15128435	Eh
Dispersion correction	-0.024803596	Eh

Report data

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