Cyhalothrin_gamma_CONF300_gas

Title:	Cyhalothrin_gamma_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456215
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_gamma_CONF300_gas
Cl	-4.637057	2.484648	-0.468399
F	-2.666445	2.419465	-3.805893
F	-4.450652	3.501613	-3.277522
F	-4.454525	1.353919	-3.256083
O	1.454511	0.430720	0.493365
O	0.967707	1.681231	-1.290353
O	2.919054	-3.961926	2.911320
N	1.533872	-1.762220	-2.105715
C	-0.584551	3.429775	0.789649
C	-1.613470	2.465254	0.271975
C	-0.264014	1.951268	0.760115
C	0.095513	4.402157	-0.142563
C	-0.839133	4.009499	2.161667
C	-2.023087	2.433862	-1.136903
C	0.748394	1.378230	-0.149140
C	-3.287793	2.444977	-1.544398
C	2.495971	-0.205816	-0.235085
C	-3.712942	2.428370	-2.982999
C	3.296660	-1.040201	0.731422
C	1.937511	-1.055428	-1.295277
C	2.685540	-2.111706	1.373728
C	4.628227	-0.741959	0.964245
C	3.427882	-2.900630	2.239151
C	5.358014	-1.530312	1.845496
C	4.768671	-2.606638	2.478340
C	1.734589	-4.524720	2.511091
C	0.692167	-4.565596	3.422045
C	1.598053	-5.083234	1.247251
C	-0.500634	-5.177757	3.064019
C	0.396749	-5.678345	0.896681
C	-0.654468	-5.729121	1.801466
H	-2.413962	2.243336	0.967639
H	-0.304037	1.450307	1.719927
H	-0.523390	5.294381	-0.246270
H	1.054275	4.713664	0.275010
H	0.283412	4.010725	-1.137397
H	0.097342	4.307267	2.635933
H	-1.473711	4.893885	2.089744
H	-1.335724	3.298849	2.823001
H	-1.254444	2.405392	-1.897561
H	3.140536	0.538970	-0.712211
H	1.642510	-2.332368	1.184448
H	5.100228	0.092447	0.461676
H	6.399633	-1.307142	2.032692
H	5.334925	-3.230527	3.157270
H	0.820728	-4.128471	4.403475
H	2.419190	-5.051304	0.542435
H	-1.314571	-5.215794	3.775766
H	0.285394	-6.106523	-0.090326
H	-1.588224	-6.198017	1.522461

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	1.726227
F2	C18	1.331311
F3	C18	1.335219
F4	C18	1.333779
O5	C15	1.345061
O5	C17	1.421428
O6	C15	1.200948
O7	C26	1.371086
O7	C23	1.355384
N8	C20	1.148603
C9	C10	1.502319
C9	C13	1.511068
C9	C12	1.508984
C9	C11	1.513142
C10	C14	1.467552
C10	H32	1.083505
C10	C11	1.524301
C11	H33	1.083422
C11	C15	1.476512
C12	H34	1.090807
C12	H36	1.085458
C12	H35	1.091159
C13	H37	1.091137
C13	H38	1.090872
C13	H39	1.090408
C14	C16	1.328780
C14	H40	1.081769
C16	C18	1.500200
C17	C20	1.468920
C17	H41	1.094449
C17	C19	1.507129
C19	C22	1.384278
C19	C21	1.390736
C21	C23	1.386517
C21	H42	1.082788
C22	C24	1.389494
C22	H43	1.082402
C23	C25	1.393326
C24	H44	1.081581
C24	C25	1.380686
C25	H45	1.082048
C26	C27	1.384974
C26	C28	1.388478
C27	H46	1.082040
C27	C29	1.387695
C28	C30	1.385708
C28	H47	1.082613
C29	C31	1.386257
C29	H48	1.081908
C30	H49	1.081628
C30	C31	1.387902
C31	H50	1.081484

Total SCF energy

	Value	Units
Total Energy	-1928.16369313	Eh
Nuclear Repulsion	3091.05300668	Eh
Electronic Energy	-5019.21669981	Eh
One Electron Energy	-8789.34738230	Eh
Two Electron Energy	3770.13068249	Eh
Potential Energy	-3849.82465424	Eh
Kinetic Energy	1921.66096110	Eh
Virial Ratio	2.00338391
Dispersion correction	-0.023972508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.87894	-31.77000	1.10894
y	-9.05000	9.61663	0.56663
z	30.93542	-28.69843	2.23698
μ [Debye]			6.50766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16369313	Eh
Final Single Point Energy	-1928.18766564
Nuclear Repulsion	3091.05300668	Eh
Dispersion correction	-0.023972508	Eh

Report data

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