Cypermethrin_beta_CONF84_gas

Title:	Cypermethrin_beta_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457145
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_CONF84_gas
Cl	-1.193767	-0.728160	-2.314388
Cl	-3.294349	-2.096721	-3.754904
O	1.474618	-1.892930	0.360001
O	-0.011548	-0.835796	1.656524
O	1.293666	3.904815	0.235115
N	4.766083	-1.851297	0.019722
C	-1.808620	-3.360933	1.090942
C	-2.144325	-2.259143	0.146695
C	-0.699772	-2.688074	0.301376
C	-1.957186	-3.121285	2.572607
C	-2.110320	-4.781712	0.677155
C	-2.829548	-2.486875	-1.144106
C	0.243427	-1.707301	0.870644
C	-2.486273	-1.856241	-2.260277
C	2.423189	-0.866090	0.622409
C	2.123860	0.364318	-0.201036
C	3.728071	-1.434804	0.279753
C	1.870918	1.565587	0.440805
C	2.054340	0.269039	-1.584827
C	1.530321	2.684889	-0.309822
C	1.721547	1.393358	-2.322443
C	1.451070	2.597300	-1.693363
C	0.877822	4.031734	1.531751
C	1.503077	4.998844	2.303995
C	-0.166665	3.276338	2.050668
C	1.075358	5.215497	3.605020
C	-0.574697	3.495063	3.357254
C	0.039631	4.463549	4.138252
H	-2.366967	-1.303019	0.614336
H	-0.289936	-3.280521	-0.507942
H	-2.968494	-3.384528	2.886849
H	-1.779133	-2.086961	2.854363
H	-1.264203	-3.747766	3.136200
H	-3.141687	-5.042735	0.922059
H	-1.459658	-5.479974	1.205013
H	-1.970284	-4.945645	-0.391656
H	-3.665452	-3.175014	-1.185956
H	2.436509	-0.610012	1.686634
H	1.922874	1.619865	1.520428
H	2.256728	-0.669743	-2.083960
H	1.664518	1.332680	-3.400868
H	1.182151	3.474597	-2.266566
H	2.313075	5.577939	1.880561
H	-0.653650	2.519890	1.448499
H	1.561486	5.973038	4.205278
H	-1.384463	2.903649	3.763200
H	-0.287641	4.630711	5.155406

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	1.716411
Cl2	C14	1.716021
O3	C15	1.422338
O3	C13	1.345751
O4	C13	1.200892
O5	C23	1.367589
O5	C20	1.356901
N6	C17	1.148282
C7	C10	1.508255
C7	C9	1.518452
C7	C11	1.510250
C7	C8	1.489376
C8	C12	1.479040
C8	H29	1.087396
C8	C9	1.514807
C9	H30	1.083492
C9	C13	1.474994
C10	H31	1.091233
C10	H33	1.091027
C10	H32	1.086699
C11	H34	1.091709
C11	H36	1.090340
C11	H35	1.090672
C12	C14	1.327168
C12	H37	1.083523
C15	H38	1.094682
C15	C17	1.464092
C15	C16	1.510484
C16	C18	1.385275
C16	C19	1.388808
C18	C20	1.390066
C18	H39	1.082234
C19	H40	1.082315
C19	C21	1.385252
C20	C22	1.388574
C21	H41	1.081635
C21	C22	1.385054
C22	H42	1.081910
C23	C24	1.386581
C23	C25	1.389551
C24	H43	1.082009
C24	C26	1.386560
C25	H44	1.082578
C25	C27	1.386181
C26	C28	1.386540
C26	H45	1.081896
C27	H46	1.081796
C27	C28	1.387560
C28	H47	1.081505

Total SCF energy

	Value	Units
Total Energy	-2050.65889014	Eh
Nuclear Repulsion	2858.37176340	Eh
Electronic Energy	-4909.03065354	Eh
One Electron Energy	-8492.18572116	Eh
Two Electron Energy	3583.15506762	Eh
Potential Energy	-4095.20403000	Eh
Kinetic Energy	2044.54513987	Eh
Virial Ratio	2.00299027
Dispersion correction	-0.026446878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83465	0.19733	-1.63732
y	-1.71136	1.53844	-0.17291
z	27.69094	-27.06467	0.62626
μ [Debye]			4.47741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65889014	Eh
Final Single Point Energy	-2050.68533701
Nuclear Repulsion	2858.3717634	Eh
Dispersion correction	-0.026446878	Eh

Report data

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