Cyhalothrin_CONF59_gas

Title:	Cyhalothrin_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455813
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_CONF59_gas
Cl	2.416583	-0.228333	-2.160461
F	4.796310	-0.786701	0.854661
F	4.487788	0.985183	-0.332343
F	5.230234	-0.808926	-1.253065
O	-1.991772	-1.491799	0.248776
O	-1.918934	-1.985480	2.436109
O	-2.099297	3.565508	0.885440
N	-4.713405	-2.764208	-1.172405
C	0.452143	-3.368403	0.087723
C	0.848963	-1.920845	-0.039569
C	0.011888	-2.373175	1.138156
C	-0.517440	-3.927510	-0.925707
C	1.478631	-4.385316	0.529564
C	2.228107	-1.488536	0.207854
C	-1.385877	-1.944876	1.363882
C	2.975798	-0.774465	-0.624420
C	-3.361109	-1.113019	0.335311
C	4.382294	-0.347532	-0.334358
C	-3.520363	0.335054	-0.069104
C	-4.117758	-2.034586	-0.515147
C	-2.725969	1.271305	0.580589
C	-4.448466	0.745621	-1.014563
C	-2.848756	2.615894	0.265212
C	-4.579675	2.097475	-1.301113
C	-3.780631	3.036562	-0.674736
C	-0.770836	3.315808	1.104744
C	0.040406	2.774594	0.114746
C	-0.243811	3.664120	2.338291
C	1.387499	2.579171	0.372242
C	1.108744	3.470460	2.579597
C	1.927817	2.923450	1.603311
H	0.322996	-1.371798	-0.810903
H	0.532778	-2.462951	2.085050
H	-1.129763	-4.714069	-0.481985
H	-1.183790	-3.181929	-1.349520
H	0.040635	-4.371987	-1.750717
H	0.981258	-5.282544	0.899329
H	2.112313	-4.677594	-0.308773
H	2.129076	-4.026014	1.326133
H	2.680732	-1.779283	1.147614
H	-3.715136	-1.245261	1.363073
H	-2.012645	0.965326	1.336119
H	-5.071138	0.027059	-1.530672
H	-5.304357	2.418575	-2.036999
H	-3.869151	4.089539	-0.906270
H	-0.371555	2.511809	-0.851416
H	-0.890050	4.086398	3.096754
H	2.018238	2.165049	-0.401562
H	1.519588	3.744961	3.542221
H	2.981007	2.769595	1.794758

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	1.723486
F2	C18	1.333433
F3	C18	1.336885
F4	C18	1.332632
O5	C15	1.347534
O5	C17	1.423393
O6	C15	1.198111
O7	C26	1.369399
O7	C23	1.359463
N8	C20	1.148535
C9	C11	1.512519
C9	C10	1.506351
C9	C13	1.510964
C9	C12	1.509878
C10	C11	1.514045
C10	C14	1.466338
C10	H32	1.083074
C11	H33	1.084433
C11	C15	1.479236
C12	H35	1.086062
C12	H34	1.091102
C12	H36	1.090710
C13	H39	1.089357
C13	H37	1.090470
C13	H38	1.090774
C14	H40	1.082844
C14	C16	1.327260
C16	C18	1.498212
C17	C19	1.511896
C17	H41	1.095042
C17	C20	1.464610
C19	C22	1.387023
C19	C21	1.389147
C21	H42	1.083180
C21	C23	1.386528
C22	C24	1.388105
C22	H43	1.081860
C23	C25	1.388832
C24	C25	1.383005
C24	H44	1.081572
C25	H45	1.081760
C26	C28	1.385899
C26	C27	1.389648
C27	C29	1.385335
C27	H46	1.082699
C28	H47	1.082224
C28	C30	1.387493
C29	C31	1.387805
C29	H48	1.080787
C30	H49	1.082030
C30	C31	1.386807
C31	H50	1.081449

Total SCF energy

	Value	Units
Total Energy	-1928.16277502	Eh
Nuclear Repulsion	3291.50630323	Eh
Electronic Energy	-5219.66907825	Eh
One Electron Energy	-9189.27885422	Eh
Two Electron Energy	3969.60977597	Eh
Potential Energy	-3849.83565029	Eh
Kinetic Energy	1921.67287527	Eh
Virial Ratio	2.00337721
Dispersion correction	-0.028602081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.68800	25.13279	0.44479
y	-8.66848	8.67512	0.00664
z	8.12094	-7.89521	0.22573
μ [Debye]			1.26795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16277502	Eh
Final Single Point Energy	-1928.1913771
Nuclear Repulsion	3291.50630323	Eh
Dispersion correction	-0.028602081	Eh

Report data

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