Cyhalothrin_CONF174_gas

Title:	Cyhalothrin_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455734
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_CONF174_gas
Cl	3.434461	-4.589879	1.283011
F	4.484613	-4.844603	-2.444365
F	3.780350	-6.385800	-1.116038
F	5.600864	-5.338114	-0.670197
O	-0.812506	-0.518445	-1.258055
O	-0.185931	-0.855195	0.865176
O	-3.039805	3.649064	2.101793
N	-3.789490	-0.770426	-2.692850
C	2.678104	-0.552689	-0.359848
C	2.373992	-2.012972	-0.167298
C	1.394611	-1.130025	-0.915826
C	2.667173	0.328155	0.866067
C	3.708679	-0.124151	-1.377914
C	3.103753	-3.051723	-0.900766
C	0.082039	-0.832953	-0.303230
C	3.597197	-4.169292	-0.378957
C	-2.098126	-0.099954	-0.817615
C	4.369170	-5.191167	-1.160852
C	-2.136739	1.389439	-0.572052
C	-3.031591	-0.479581	-1.880310
C	-2.571022	1.871707	0.651131
C	-1.752809	2.268626	-1.578637
C	-2.632043	3.243175	0.871251
C	-1.803557	3.630977	-1.342863
C	-2.240624	4.128667	-0.123954
C	-3.709788	4.835004	2.236142
C	-4.827001	5.127026	1.463747
C	-3.272752	5.719518	3.209203
C	-5.502867	6.318599	1.671699
C	-3.964292	6.904613	3.413538
C	-5.075608	7.212156	2.643775
H	2.064273	-2.278484	0.836945
H	1.367699	-1.239918	-1.994239
H	1.982911	-0.017456	1.635824
H	3.668549	0.356171	1.298009
H	2.390619	1.350873	0.603867
H	3.557186	0.923100	-1.642533
H	4.714911	-0.221369	-0.967883
H	3.670825	-0.698352	-2.302931
H	3.267398	-2.892424	-1.959259
H	-2.387939	-0.635094	0.091871
H	-2.862509	1.193800	1.443713
H	-1.424116	1.895338	-2.539874
H	-1.501946	4.322480	-2.118055
H	-2.274596	5.196917	0.045172
H	-5.170003	4.428312	0.711246
H	-2.403994	5.472992	3.805193
H	-6.374151	6.545510	1.071698
H	-3.625599	7.592981	4.176404
H	-5.609883	8.138911	2.802944

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	1.722067
F2	C18	1.334481
F3	C18	1.332616
F4	C18	1.333944
O5	C15	1.345666
O5	C17	1.421950
O6	C15	1.198948
O7	C23	1.358400
O7	C26	1.368715
N8	C20	1.148574
C9	C12	1.509594
C9	C13	1.510691
C9	C10	1.503990
C9	C11	1.513203
C10	C14	1.466128
C10	H32	1.083940
C10	C11	1.516271
C11	H33	1.084332
C11	C15	1.478638
C12	H36	1.091413
C12	H35	1.090923
C12	H34	1.086364
C13	H39	1.089402
C13	H38	1.090908
C13	H37	1.090737
C14	C16	1.328432
C14	H40	1.082850
C16	C18	1.500510
C17	C20	1.464512
C17	C19	1.509995
C17	H41	1.094318
C19	C22	1.390534
C19	C21	1.384688
C21	C23	1.390360
C21	H42	1.082917
C22	H43	1.082294
C22	C24	1.383534
C23	C25	1.388430
C24	H44	1.081697
C24	C25	1.387250
C25	H45	1.082089
C26	C27	1.389257
C26	C28	1.385718
C27	C29	1.385599
C27	H46	1.082640
C28	H47	1.081998
C28	C30	1.387238
C29	C31	1.387777
C29	H48	1.081955
C30	C31	1.386413
C30	H49	1.081909
C31	H50	1.081508

Total SCF energy

	Value	Units
Total Energy	-1928.16558438	Eh
Nuclear Repulsion	2994.49037146	Eh
Electronic Energy	-4922.65595584	Eh
One Electron Energy	-8595.64502110	Eh
Two Electron Energy	3672.98906527	Eh
Potential Energy	-3849.82972864	Eh
Kinetic Energy	1921.66414426	Eh
Virial Ratio	2.00338323
Dispersion correction	-0.023725568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.44142	24.96726	0.52584
y	58.16289	-55.85123	2.31166
z	6.23728	-5.92968	0.30760
μ [Debye]			6.07639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16558438	Eh
Final Single Point Energy	-1928.18930994
Nuclear Repulsion	2994.49037146	Eh
Dispersion correction	-0.023725568	Eh

Report data

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