Cyhalothrin_CONF133_gas

Title:	Cyhalothrin_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455711
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_CONF133_gas
Cl	2.944313	-4.884922	-0.908224
F	5.506106	-1.973364	-1.096284
F	5.204707	-3.603507	-2.471505
F	5.783725	-4.005166	-0.441038
O	-1.030734	0.251938	-1.023245
O	-1.455461	-1.909451	-0.617004
O	-3.442870	3.515096	2.312114
N	-2.392799	2.335830	-3.211854
C	1.014841	-1.625704	1.272876
C	1.462888	-2.263539	-0.013152
C	0.674166	-0.970533	-0.048556
C	-0.037982	-2.342974	2.081972
C	2.020473	-0.901366	2.136884
C	2.871448	-2.241111	-0.420013
C	-0.705369	-0.974078	-0.578749
C	3.585517	-3.290282	-0.810178
C	-2.390782	0.458584	-1.395875
C	5.030134	-3.215552	-1.208051
C	-3.210075	0.844098	-0.189309
C	-2.376104	1.514781	-2.409189
C	-2.934340	2.043124	0.461933
C	-4.179026	-0.018520	0.292355
C	-3.644434	2.375064	1.605439
C	-4.888088	0.329752	1.435692
C	-4.626393	1.514856	2.093735
C	-2.521968	4.424453	1.854921
C	-1.216048	4.360128	2.314150
C	-2.916077	5.406706	0.960416
C	-0.294690	5.297922	1.872215
C	-1.986166	6.338408	0.523992
C	-0.675502	6.284764	0.974795
H	0.904092	-3.147590	-0.298713
H	1.231783	-0.067961	-0.272751
H	0.449396	-3.012641	2.792062
H	-0.636036	-1.631598	2.654074
H	-0.714721	-2.937602	1.475089
H	2.723631	-0.293783	1.568505
H	1.505508	-0.235543	2.830482
H	2.599188	-1.613511	2.726762
H	3.380481	-1.285854	-0.394302
H	-2.806227	-0.442433	-1.856955
H	-2.174791	2.708660	0.070389
H	-4.374786	-0.957006	-0.208594
H	-5.650152	-0.334798	1.819737
H	-5.175417	1.789189	2.984932
H	-0.929780	3.586334	3.014635
H	-3.940403	5.440922	0.612954
H	0.725375	5.254459	2.230039
H	-2.288594	7.106936	-0.174557
H	0.046560	7.012406	0.629872

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	1.721520
F2	C18	1.334943
F3	C18	1.333154
F4	C18	1.334053
O5	C15	1.344081
O5	C17	1.425232
O6	C15	1.199593
O7	C26	1.372595
O7	C23	1.356352
N8	C20	1.148334
C9	C11	1.513767
C9	C13	1.510785
C9	C10	1.503811
C9	C12	1.509155
C10	C14	1.466315
C10	H32	1.084133
C10	C11	1.514992
C11	C15	1.477915
C11	H33	1.084360
C12	H34	1.090972
C12	H35	1.091341
C12	H36	1.086216
C13	H37	1.089331
C13	H38	1.090682
C13	H39	1.090879
C14	C16	1.327736
C14	H40	1.082724
C16	C18	1.500269
C17	C19	1.508530
C17	C20	1.463753
C17	H41	1.094085
C19	C22	1.383827
C19	C21	1.392052
C21	H42	1.083125
C21	C23	1.386371
C22	C24	1.389706
C22	H43	1.081678
C23	C25	1.393784
C24	C25	1.380571
C24	H44	1.081600
C25	H45	1.082090
C26	C28	1.385742
C26	C27	1.385805
C27	H46	1.082306
C27	C29	1.386962
C28	H47	1.082194
C28	C30	1.386820
C29	H48	1.081878
C29	C31	1.387169
C30	H49	1.081697
C30	C31	1.387062
C31	H50	1.081577

Total SCF energy

	Value	Units
Total Energy	-1928.16568043	Eh
Nuclear Repulsion	3091.26468788	Eh
Electronic Energy	-5019.43036831	Eh
One Electron Energy	-8789.24418860	Eh
Two Electron Energy	3769.81382029	Eh
Potential Energy	-3849.84243871	Eh
Kinetic Energy	1921.67675829	Eh
Virial Ratio	2.00337670
Dispersion correction	-0.024715544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84824	33.50842	-0.33982
y	31.22173	-30.78591	0.43582
z	24.72856	-23.05213	1.67644
μ [Debye]			4.48673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16568043	Eh
Final Single Point Energy	-1928.19039597
Nuclear Repulsion	3091.26468788	Eh
Dispersion correction	-0.024715544	Eh

Report data

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