Cypermethrin_beta_CONF92_gas

Title:	Cypermethrin_beta_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457150
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_beta_CONF92_gas
Cl	-4.535543	-0.799509	-1.274269
Cl	-4.339567	-2.650220	-3.478856
O	1.612141	-1.731228	0.252408
O	-0.006209	-0.614882	1.321463
O	1.952916	4.092159	0.316837
N	4.898850	-1.922254	0.492147
C	-1.593370	-3.287197	0.878235
C	-2.001822	-2.286714	-0.162200
C	-0.531298	-2.582802	0.056750
C	-1.818450	-2.926429	2.326389
C	-1.766321	-4.763006	0.607291
C	-2.622618	-2.685224	-1.432479
C	0.335455	-1.529023	0.623277
C	-3.689125	-2.116442	-1.980950
C	2.562551	-0.770105	0.697854
C	2.512478	0.498056	-0.119420
C	3.865777	-1.427394	0.575126
C	2.242856	1.699892	0.516309
C	2.720962	0.450739	-1.491117
C	2.179470	2.870711	-0.230003
C	2.657850	1.624864	-2.223482
C	2.385899	2.832412	-1.603144
C	1.330645	4.201707	1.531087
C	1.955334	4.957442	2.510481
C	0.090142	3.622140	1.764691
C	1.328061	5.140085	3.734274
C	-0.519502	3.802074	2.995915
C	0.094104	4.559581	3.983859
H	-2.329276	-1.333590	0.237070
H	-0.046220	-3.200617	-0.690564
H	-1.768976	-1.856969	2.512167
H	-1.081486	-3.414813	2.966516
H	-2.805388	-3.273380	2.636369
H	-2.795197	-5.068514	0.803441
H	-1.115247	-5.344954	1.261014
H	-1.528710	-5.044553	-0.417844
H	-2.181145	-3.508173	-1.981001
H	2.403269	-0.535127	1.755311
H	2.073367	1.716441	1.585105
H	2.937544	-0.488209	-1.984187
H	2.819759	1.601937	-3.292638
H	2.335150	3.750142	-2.173904
H	2.920488	5.402719	2.307685
H	-0.393486	3.032380	0.996476
H	1.813381	5.734034	4.497308
H	-1.483676	3.347545	3.180460
H	-0.389089	4.698284	4.941423

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	1.717595
Cl2	C14	1.718056
O3	C15	1.423186
O3	C13	1.344752
O4	C13	1.199938
O5	C20	1.357312
O5	C23	1.368804
N6	C17	1.148482
C7	C10	1.509293
C7	C11	1.510409
C7	C8	1.500101
C7	C9	1.516248
C8	H29	1.084015
C8	C9	1.515931
C8	C12	1.468947
C9	H30	1.084193
C9	C13	1.477384
C10	H33	1.091105
C10	H32	1.091512
C10	H31	1.086603
C11	H34	1.091053
C11	H36	1.089325
C11	H35	1.090832
C12	H37	1.083060
C12	C14	1.327317
C15	C17	1.464749
C15	H38	1.094898
C15	C16	1.509529
C16	C18	1.386094
C16	C19	1.388257
C18	H39	1.082278
C18	C20	1.389898
C19	H40	1.082427
C19	C21	1.385248
C20	C22	1.389099
C21	H41	1.081589
C21	C22	1.384539
C22	H42	1.081929
C23	C25	1.388998
C23	C24	1.385851
C24	H43	1.082091
C24	C26	1.387263
C25	H44	1.082528
C25	C27	1.385624
C26	H45	1.081911
C26	C28	1.386336
C27	H46	1.081797
C27	C28	1.387935
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.66143407	Eh
Nuclear Repulsion	2737.69479611	Eh
Electronic Energy	-4788.35623018	Eh
One Electron Energy	-8250.66813149	Eh
Two Electron Energy	3462.31190132	Eh
Potential Energy	-4095.19415159	Eh
Kinetic Energy	2044.53271752	Eh
Virial Ratio	2.00299761
Dispersion correction	-0.023332729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.20128	-14.17981	-0.97853
y	0.45020	-0.56246	-0.11227
z	22.51438	-22.10292	0.41146
μ [Debye]			2.71320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66143407	Eh
Final Single Point Energy	-2050.68476679
Nuclear Repulsion	2737.69479611	Eh
Dispersion correction	-0.023332729	Eh

Report data

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