Cyhalothrin_gamma_CONF348_gas

Title:	Cyhalothrin_gamma_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456238
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_CONF348_gas
Cl	-2.901554	2.409163	-2.389478
F	-2.292444	4.433540	-4.559069
F	-0.924635	2.778857	-4.647538
F	-0.231314	4.716824	-4.009384
O	-0.614794	0.062168	0.089085
O	0.591402	1.535000	-1.088719
O	2.671954	-3.133128	2.894178
N	-1.768733	-2.951498	-0.597137
C	-0.359059	3.591154	1.049937
C	-1.331642	3.636673	-0.076514
C	-0.977359	2.296760	0.554080
C	1.100679	3.895642	0.822487
C	-0.856166	4.050870	2.401025
C	-0.938603	3.963099	-1.463139
C	-0.229267	1.305943	-0.242898
C	-1.587084	3.512031	-2.527264
C	-0.021390	-1.009574	-0.637432
C	-1.253335	3.863346	-3.945802
C	1.301276	-1.435246	-0.046839
C	-1.005556	-2.093645	-0.603657
C	1.336450	-2.119169	1.162773
C	2.478607	-1.110844	-0.705766
C	2.560495	-2.493917	1.699834
C	3.695133	-1.481937	-0.153723
C	3.742355	-2.176831	1.041862
C	1.781423	-4.109438	3.244994
C	1.320378	-5.053552	2.336544
C	1.394583	-4.162184	4.575813
C	0.457845	-6.047271	2.772290
C	0.541095	-5.168894	4.999410
C	0.065306	-6.111995	4.100892
H	-2.339248	3.961732	0.168815
H	-1.738960	1.864367	1.191421
H	1.268174	4.969710	0.920850
H	1.710825	3.400026	1.578690
H	1.470310	3.582920	-0.149946
H	-0.706182	5.125098	2.518170
H	-1.919060	3.849544	2.537669
H	-0.317170	3.548779	3.205301
H	-0.099258	4.629091	-1.617970
H	0.121815	-0.723952	-1.684230
H	0.416453	-2.371757	1.677216
H	2.446604	-0.563245	-1.637673
H	4.615960	-1.234291	-0.664056
H	4.687465	-2.478451	1.473794
H	1.628428	-5.019108	1.299566
H	1.767476	-3.420624	5.269986
H	0.095954	-6.779797	2.063288
H	0.241867	-5.209724	6.038359
H	-0.605204	-6.892730	4.432859

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	1.721376
F2	C18	1.334528
F3	C18	1.332889
F4	C18	1.333039
O5	C15	1.343808
O5	C17	1.424284
O6	C15	1.200574
O7	C26	1.367223
O7	C23	1.359217
N8	C20	1.148213
C9	C13	1.511255
C9	C10	1.488920
C9	C11	1.517770
C9	C12	1.508404
C10	H32	1.086793
C10	C14	1.477756
C10	C11	1.522673
C11	H33	1.083145
C11	C15	1.475308
C12	H36	1.086300
C12	H34	1.091491
C12	H35	1.090760
C13	H37	1.090956
C13	H38	1.090389
C13	H39	1.090629
C14	C16	1.325274
C14	H40	1.082598
C16	C18	1.499020
C17	H41	1.094474
C17	C20	1.464559
C17	C19	1.509782
C19	C21	1.390018
C19	C22	1.387635
C21	H42	1.083903
C21	C23	1.388221
C22	C24	1.386505
C22	H43	1.081360
C23	C25	1.389339
C24	C25	1.383666
C24	H44	1.081522
C25	H45	1.082023
C26	C28	1.386905
C26	C27	1.388955
C27	H46	1.082314
C27	C29	1.386115
C28	H47	1.082052
C28	C30	1.386125
C29	C31	1.386888
C29	H48	1.081778
C30	H49	1.081952
C30	C31	1.386777
C31	H50	1.081357

Total SCF energy

	Value	Units
Total Energy	-1928.16147757	Eh
Nuclear Repulsion	3157.30804923	Eh
Electronic Energy	-5085.46952679	Eh
One Electron Energy	-8921.99494548	Eh
Two Electron Energy	3836.52541869	Eh
Potential Energy	-3849.84145000	Eh
Kinetic Energy	1921.67997243	Eh
Virial Ratio	2.00337283
Dispersion correction	-0.025750573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44111	-17.60600	0.83510
y	-16.32516	17.24836	0.92319
z	43.56663	-42.09138	1.47525
μ [Debye]			4.90642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16147757	Eh
Final Single Point Energy	-1928.18722814
Nuclear Repulsion	3157.30804923	Eh
Dispersion correction	-0.025750573	Eh

Report data

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