Cyhalothrin_CONF151_gas

Title:	Cyhalothrin_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455724
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_CONF151_gas
Cl	1.354805	-0.239888	-1.043243
F	3.685082	0.685000	0.664012
F	4.343519	0.047644	-1.277271
F	4.819539	-1.131748	0.461543
O	-1.863519	-1.326516	0.297679
O	-1.814190	-3.215577	-0.893219
O	-1.790486	3.709916	0.875638
N	-2.426025	-0.552564	-2.977392
C	0.575929	-4.076268	0.916678
C	1.150471	-3.153501	-0.104250
C	-0.071261	-2.726925	0.689660
C	-0.085931	-5.352846	0.456326
C	1.289562	-4.221893	2.240565
C	2.418021	-2.416172	0.092232
C	-1.326273	-2.508022	-0.057582
C	2.596449	-1.156449	-0.285974
C	-2.982175	-0.865599	-0.437951
C	3.872409	-0.386555	-0.108794
C	-3.358621	0.491722	0.103319
C	-2.653626	-0.729399	-1.865370
C	-2.360498	1.445511	0.267240
C	-4.680572	0.794902	0.376482
C	-2.699438	2.720397	0.691814
C	-5.005630	2.072430	0.816285
C	-4.027424	3.035191	0.971621
C	-0.533243	3.571998	0.342350
C	-0.346502	3.540564	-1.032960
C	0.545829	3.498038	1.206877
C	0.938088	3.422541	-1.539250
C	1.827915	3.389679	0.687220
C	2.027602	3.343532	-0.683387
H	0.939309	-3.411367	-1.139443
H	0.115263	-1.987650	1.460202
H	-0.535698	-5.270482	-0.528636
H	0.654029	-6.154095	0.424192
H	-0.867538	-5.655321	1.154873
H	1.743671	-3.290894	2.581670
H	0.591751	-4.547681	3.012911
H	2.078304	-4.973378	2.172313
H	3.248829	-2.938491	0.552049
H	-3.822073	-1.562678	-0.350359
H	-1.329311	1.192081	0.058291
H	-5.455211	0.050431	0.244164
H	-6.035739	2.320846	1.033035
H	-4.277860	4.033264	1.305892
H	-1.196829	3.601301	-1.700325
H	0.379247	3.526555	2.275696
H	1.085653	3.388701	-2.610384
H	2.672060	3.332307	1.360769
H	3.026818	3.243667	-1.084431

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	1.719075
F2	C18	1.334373
F3	C18	1.332596
F4	C18	1.333286
O5	C15	1.345660
O5	C17	1.415976
O6	C15	1.198744
O7	C23	1.356146
O7	C26	1.372617
N8	C20	1.148767
C9	C13	1.511011
C9	C10	1.491272
C9	C11	1.513644
C9	C12	1.509846
C10	C14	1.479507
C10	H32	1.087524
C10	C11	1.518186
C11	H33	1.083999
C11	C15	1.476937
C12	H36	1.091040
C12	H34	1.085921
C12	H35	1.091134
C13	H37	1.090563
C13	H39	1.091559
C13	H38	1.090686
C14	H40	1.083739
C14	C16	1.327320
C16	C18	1.500734
C17	C19	1.508975
C17	C20	1.471061
C17	H41	1.094998
C19	C22	1.383507
C19	C21	1.390264
C21	C23	1.385813
C21	H42	1.082235
C22	C24	1.389664
C22	H43	1.082502
C23	C25	1.393174
C24	H44	1.081580
C24	C25	1.381277
C25	H45	1.081945
C26	C27	1.388286
C26	C28	1.384656
C27	H46	1.082645
C27	C29	1.385796
C28	C30	1.387635
C28	H47	1.082098
C29	C31	1.387726
C29	H48	1.081780
C30	C31	1.385846
C30	H49	1.081453
C31	H50	1.081315

Total SCF energy

	Value	Units
Total Energy	-1928.15923842	Eh
Nuclear Repulsion	3352.49663486	Eh
Electronic Energy	-5280.65587327	Eh
One Electron Energy	-9312.44807528	Eh
Two Electron Energy	4031.79220201	Eh
Potential Energy	-3849.84329351	Eh
Kinetic Energy	1921.68405510	Eh
Virial Ratio	2.00336954
Dispersion correction	-0.029515112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.63952	20.69092	0.05140
y	-13.26258	12.54550	-0.71708
z	11.78641	-10.07383	1.71258
μ [Debye]			4.72102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15923842	Eh
Final Single Point Energy	-1928.18875353
Nuclear Repulsion	3352.49663486	Eh
Dispersion correction	-0.029515112	Eh

Report data

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