Cypermethrin_CONF5_gas

Title:	Cypermethrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456716
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF5_gas
Cl	-3.601303	-1.020052	2.178797
Cl	-4.950223	-0.677407	-0.351532
O	2.210556	-1.394783	-1.039659
O	1.713682	-1.179708	1.129588
O	1.357652	3.562372	-0.885178
N	4.958641	-2.365470	0.718145
C	-0.561743	-3.211850	0.373532
C	-1.129162	-1.825944	0.470801
C	0.087097	-2.070544	-0.389707
C	0.100012	-3.798860	1.595580
C	-1.282770	-4.240688	-0.464054
C	-2.399325	-1.463265	-0.179588
C	1.385224	-1.504236	0.025518
C	-3.503304	-1.113267	0.465980
C	3.487807	-0.831184	-0.805661
C	3.437615	0.612455	-0.346163
C	4.285822	-1.686716	0.081460
C	2.431238	1.427502	-0.841159
C	4.399197	1.138364	0.505099
C	2.359300	2.753448	-0.440308
C	4.344007	2.477660	0.857766
C	3.319148	3.290674	0.402560
C	0.063593	3.145524	-0.736635
C	-0.346407	2.334140	0.315879
C	-0.855032	3.604828	-1.669552
C	-1.684230	1.986294	0.421560
C	-2.189712	3.250746	-1.546547
C	-2.611672	2.436095	-0.506422
H	-0.924976	-1.321051	1.409263
H	-0.070986	-2.087025	-1.462615
H	0.558915	-3.050625	2.235945
H	0.871606	-4.516210	1.311061
H	-0.644783	-4.332600	2.187582
H	-1.705725	-3.827663	-1.379114
H	-2.101399	-4.684672	0.104177
H	-0.600964	-5.042896	-0.749407
H	-2.450932	-1.475610	-1.261127
H	3.971953	-0.871665	-1.786195
H	1.679164	1.039287	-1.516837
H	5.183161	0.511291	0.908556
H	5.094366	2.885191	1.521523
H	3.252320	4.328073	0.701593
H	0.362147	1.975860	1.051513
H	-0.520520	4.238407	-2.480488
H	-2.002044	1.364262	1.247874
H	-2.902701	3.611116	-2.276331
H	-3.651756	2.153929	-0.417951

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	C14	1.718149
Cl2	C14	1.718102
O3	C15	1.415545
O3	C13	1.351945
O4	C13	1.196735
O5	C23	1.367632
O5	C20	1.362192
N6	C17	1.148373
C7	C8	1.500720
C7	C11	1.509946
C7	C10	1.508609
C7	C9	1.518587
C8	C12	1.472364
C8	H29	1.085044
C8	C9	1.509831
C9	C13	1.475890
C9	H30	1.084617
C10	H32	1.091283
C10	H31	1.086515
C10	H33	1.090901
C11	H36	1.090790
C11	H34	1.089411
C11	H35	1.090945
C12	C14	1.325906
C12	H37	1.082840
C15	C17	1.468246
C15	H38	1.094296
C15	C16	1.515834
C16	C18	1.386404
C16	C19	1.387756
C18	C20	1.387079
C18	H39	1.082990
C19	H40	1.081942
C19	C21	1.386050
C20	C22	1.385766
C21	C22	1.385114
C21	H41	1.081524
C22	H42	1.081704
C23	C25	1.387504
C23	C24	1.390766
C24	C26	1.386339
C24	H43	1.082391
C25	C27	1.386317
C25	H44	1.082099
C26	H45	1.082000
C26	C28	1.386946
C27	H46	1.082037
C27	C28	1.386927
C28	H47	1.081305

Total SCF energy

	Value	Units
Total Energy	-2050.65777816	Eh
Nuclear Repulsion	2909.15153000	Eh
Electronic Energy	-4959.80930816	Eh
One Electron Energy	-8593.58965429	Eh
Two Electron Energy	3633.78034613	Eh
Potential Energy	-4095.20446059	Eh
Kinetic Energy	2044.54668243	Eh
Virial Ratio	2.00298897
Dispersion correction	-0.028925959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33258	-14.95357	-0.62098
y	-6.03823	6.06476	0.02653
z	-4.25755	3.17440	-1.08315
μ [Debye]			3.17424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65777816	Eh
Final Single Point Energy	-2050.68670411
Nuclear Repulsion	2909.15153	Eh
Dispersion correction	-0.028925959	Eh

Report data

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