Cypermethrin_theta_CONF115_gas

Title:	Cypermethrin_theta_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421674
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF115_gas
Cl	1.942954	-0.121575	1.243574
Cl	4.583092	-0.644939	0.206610
O	-1.614668	-1.436676	0.117689
O	-1.495407	-2.560291	2.049713
O	-0.579345	3.288810	-1.107033
N	-4.874656	-2.261736	0.048624
C	0.407926	-3.629872	-0.820197
C	0.957795	-2.244246	-0.729811
C	0.246767	-2.833453	0.463536
C	-0.773717	-3.886846	-1.724015
C	1.358508	-4.799436	-0.731462
C	2.406351	-1.953809	-0.651231
C	-1.031125	-2.297402	0.977824
C	2.911211	-1.034956	0.161452
C	-2.785903	-0.766869	0.542057
C	-2.847727	0.572061	-0.164311
C	-3.954980	-1.608824	0.265124
C	-1.669789	1.300598	-0.294999
C	-4.046792	1.094747	-0.624876
C	-1.700958	2.552122	-0.893749
C	-4.061770	2.348037	-1.221364
C	-2.898808	3.082208	-1.358250
C	0.463174	3.238848	-0.223075
C	0.269719	3.380404	1.145245
C	1.740974	3.109970	-0.745298
C	1.370767	3.396824	1.987412
C	2.833636	3.135456	0.107924
C	2.654468	3.277984	1.474942
H	0.393608	-1.492323	-1.274965
H	0.874202	-3.176441	1.278456
H	-0.422805	-4.169037	-2.718021
H	-1.419728	-3.019935	-1.841068
H	-1.381720	-4.709221	-1.344235
H	2.200006	-4.605887	-0.065531
H	1.762052	-5.042685	-1.716298
H	0.841154	-5.684517	-0.359177
H	3.087471	-2.474832	-1.313742
H	-2.754658	-0.609706	1.626061
H	-0.728285	0.895149	0.053347
H	-4.968018	0.534870	-0.534332
H	-4.995695	2.755084	-1.584641
H	-2.905826	4.057608	-1.826130
H	-0.728489	3.489762	1.549967
H	1.872050	2.999860	-1.813718
H	1.220524	3.512076	3.052759
H	3.829760	3.032898	-0.301188
H	3.508459	3.290846	2.138090

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	1.715452
Cl2	C14	1.717364
O3	C13	1.349520
O3	C15	1.414398
O4	C13	1.197336
O5	C20	1.358755
O5	C23	1.367744
N6	C17	1.148464
C7	C9	1.519285
C7	C8	1.493481
C7	C11	1.509755
C7	C10	1.509703
C8	C9	1.508908
C8	C12	1.479474
C8	H29	1.086687
C9	H30	1.084163
C9	C13	1.478124
C10	H33	1.090963
C10	H31	1.091246
C10	H32	1.087459
C11	H35	1.091751
C11	H34	1.090433
C11	H36	1.090697
C12	C14	1.326510
C12	H37	1.083656
C15	H38	1.095783
C15	C17	1.467079
C15	C16	1.515095
C16	C18	1.391181
C16	C19	1.386751
C18	C20	1.387727
C18	H39	1.082665
C19	H40	1.081812
C19	C21	1.388077
C20	C22	1.389819
C21	H41	1.081607
C21	C22	1.382109
C22	H42	1.081835
C23	C24	1.389159
C23	C25	1.386398
C24	C26	1.386298
C24	H43	1.082672
C25	H44	1.082047
C25	C27	1.386560
C26	H45	1.082044
C26	C28	1.387313
C27	H46	1.081736
C27	C28	1.386057
C28	H47	1.081310

Total SCF energy

	Value	Units
Total Energy	-2050.65610468	Eh
Nuclear Repulsion	2943.98576037	Eh
Electronic Energy	-4994.64186505	Eh
One Electron Energy	-8663.19303533	Eh
Two Electron Energy	3668.55117028	Eh
Potential Energy	-4095.19092080	Eh
Kinetic Energy	2044.53481612	Eh
Virial Ratio	2.00299398
Dispersion correction	-0.029032380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.71115	11.01441	1.30326
y	-8.20379	8.70988	0.50609
z	-9.41527	8.78116	-0.63411
μ [Debye]			3.90207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65610468	Eh
Final Single Point Energy	-2050.68513706
Nuclear Repulsion	2943.98576037	Eh
Dispersion correction	-0.029032380	Eh

Report data

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