Cypermethrin_zeta_CONF41_gas

Title:	Cypermethrin_zeta_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458001
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_zeta_CONF41_gas
Cl	-2.473620	-0.232596	2.242639
Cl	-4.077385	1.934474	3.258336
O	1.576676	1.308539	-0.040934
O	2.263718	3.433622	0.063833
O	1.133880	-3.680497	-0.816182
N	3.571176	1.289573	-2.754686
C	-1.070125	2.661953	-0.929436
C	-1.163177	1.981694	0.408588
C	-0.061174	2.990029	0.151148
C	-0.686461	1.816819	-2.121262
C	-2.032833	3.770076	-1.286546
C	-2.219025	2.308991	1.373893
C	1.371565	2.634602	0.055966
C	-2.834026	1.449206	2.176506
C	2.905697	0.859567	-0.260198
C	2.934519	-0.614216	0.052739
C	3.279951	1.115379	-1.657231
C	2.030812	-1.456667	-0.582201
C	3.826366	-1.112846	0.987236
C	1.997190	-2.801092	-0.247537
C	3.808849	-2.468763	1.287759
C	2.893811	-3.312123	0.686412
C	-0.057423	-3.232785	-1.322477
C	-0.397740	-3.616716	-2.609386
C	-0.924758	-2.459144	-0.560498
C	-1.620101	-3.225661	-3.136883
C	-2.136489	-2.063592	-1.104195
C	-2.489269	-2.444384	-2.391545
H	-0.848844	0.945045	0.407215
H	-0.185889	3.970073	0.597958
H	-0.095957	2.392294	-2.836054
H	-1.588254	1.476677	-2.632123
H	-0.120619	0.928147	-1.853538
H	-2.986673	3.358878	-1.620251
H	-1.625182	4.370337	-2.100862
H	-2.234271	4.449954	-0.459540
H	-2.540782	3.340528	1.447327
H	3.610313	1.398757	0.379904
H	1.353184	-1.064224	-1.329859
H	4.527349	-0.454129	1.483403
H	4.503935	-2.867986	2.013776
H	2.863530	-4.365220	0.932043
H	0.289748	-4.220545	-3.186911
H	-0.659012	-2.166788	0.447708
H	-1.886928	-3.529331	-4.140442
H	-2.810629	-1.461570	-0.509473
H	-3.439449	-2.138562	-2.807765

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	1.721257
Cl2	C14	1.718075
O3	C13	1.345326
O3	C15	1.419841
O4	C13	1.197678
O5	C20	1.357208
O5	C23	1.369665
N6	C17	1.148722
C7	C8	1.503901
C7	C10	1.510595
C7	C11	1.510719
C7	C9	1.514357
C8	C12	1.467567
C8	H29	1.083258
C8	C9	1.515726
C9	H30	1.084287
C9	C13	1.479233
C10	H32	1.090828
C10	H31	1.091235
C10	H33	1.087010
C11	H35	1.090689
C11	H34	1.090987
C11	H36	1.089381
C12	C14	1.327269
C12	H37	1.083046
C15	C16	1.506916
C15	C17	1.468743
C15	H38	1.094048
C16	C19	1.384669
C16	C18	1.389086
C18	C20	1.385860
C18	H39	1.082674
C19	C21	1.388932
C19	H40	1.082343
C20	C22	1.391885
C21	H41	1.081492
C21	C22	1.382089
C22	H42	1.081788
C23	C24	1.385407
C23	C25	1.389749
C24	C26	1.387567
C24	H43	1.082028
C25	C27	1.385770
C25	H44	1.082854
C26	H45	1.081916
C26	C28	1.386137
C27	H46	1.081938
C27	C28	1.388066
C28	H47	1.081484

Total SCF energy

	Value	Units
Total Energy	-2050.65818758	Eh
Nuclear Repulsion	2886.94181067	Eh
Electronic Energy	-4937.59999825	Eh
One Electron Energy	-8548.67069551	Eh
Two Electron Energy	3611.07069726	Eh
Potential Energy	-4095.18994465	Eh
Kinetic Energy	2044.53175706	Eh
Virial Ratio	2.00299650
Dispersion correction	-0.027815804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91520	-6.86688	-0.95169
y	1.35436	-1.74802	-0.39366
z	-22.03463	22.55918	0.52455
μ [Debye]			2.93776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65818758	Eh
Final Single Point Energy	-2050.68600339
Nuclear Repulsion	2886.94181067	Eh
Dispersion correction	-0.027815804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License