Cypermethrin_theta_CONF111_gas

Title:	Cypermethrin_theta_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457504
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_theta_CONF111_gas
Cl	1.104079	-6.099296	-1.661605
Cl	3.940037	-5.568505	-1.694429
O	-0.374490	-0.100125	-0.820257
O	-1.620333	-1.930119	-0.482396
O	-1.704083	4.099806	2.204163
N	-0.724035	2.335140	-3.043477
C	0.756819	-2.791525	1.346411
C	0.913437	-3.436704	0.002522
C	0.702534	-1.935951	0.095632
C	-0.492301	-3.101012	2.135023
C	1.969433	-2.595085	2.226101
C	2.203555	-3.944729	-0.478401
C	-0.560996	-1.368679	-0.415350
C	2.380988	-5.054285	-1.185076
C	-1.531318	0.608933	-1.256603
C	-2.208771	1.292166	-0.095184
C	-1.062191	1.571259	-2.255273
C	-1.616418	2.409260	0.482629
C	-3.384719	0.769224	0.419119
C	-2.223774	3.018061	1.570784
C	-3.975686	1.380296	1.516333
C	-3.406286	2.501165	2.090896
C	-0.848037	4.937996	1.539689
C	0.385112	5.195637	2.116045
C	-1.220112	5.554777	0.352178
C	1.252699	6.085804	1.499644
C	-0.339432	6.432042	-0.259797
C	0.897493	6.701195	0.309379
H	0.042479	-3.985387	-0.336959
H	1.572474	-1.311881	-0.074475
H	-1.352412	-3.315404	1.507135
H	-0.752670	-2.268357	2.790645
H	-0.312643	-3.973966	2.764458
H	2.221914	-3.523944	2.739868
H	1.764151	-1.839617	2.985520
H	2.853260	-2.268689	1.679249
H	3.095726	-3.375891	-0.248078
H	-2.233556	-0.070365	-1.748737
H	-0.693973	2.807013	0.076649
H	-3.830902	-0.110626	-0.024360
H	-4.894179	0.981035	1.924879
H	-3.868269	2.985891	2.940891
H	0.654961	4.707745	3.043331
H	-2.186987	5.352409	-0.090671
H	2.214405	6.290825	1.950840
H	-0.625699	6.909450	-1.187317
H	1.578769	7.388814	-0.172831

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	1.717447
Cl2	C14	1.718865
O3	C15	1.425276
O3	C13	1.344605
O4	C13	1.200793
O5	C20	1.356989
O5	C23	1.370001
N6	C17	1.148534
C7	C10	1.509302
C7	C8	1.498941
C7	C11	1.510919
C7	C9	1.516378
C8	C12	1.467577
C8	H29	1.083913
C8	C9	1.518357
C9	H30	1.084064
C9	C13	1.476282
C10	H33	1.091107
C10	H32	1.091305
C10	H31	1.086277
C11	H36	1.089372
C11	H34	1.091092
C11	H35	1.090683
C12	H37	1.082864
C12	C14	1.327398
C15	C17	1.464067
C15	C16	1.508192
C15	H38	1.093974
C16	C19	1.385940
C16	C18	1.390197
C18	C20	1.386940
C18	H39	1.083481
C19	H40	1.081614
C19	C21	1.387995
C20	C22	1.391414
C21	H41	1.081642
C21	C22	1.382276
C22	H42	1.082072
C23	C25	1.388899
C23	C24	1.385360
C24	C26	1.387463
C24	H43	1.081996
C25	H44	1.082550
C25	C27	1.385534
C26	C28	1.386221
C26	H45	1.081892
C27	C28	1.387944
C27	H46	1.081740
C28	H47	1.081427

Total SCF energy

	Value	Units
Total Energy	-2050.66217976	Eh
Nuclear Repulsion	2692.19983757	Eh
Electronic Energy	-4742.86201734	Eh
One Electron Energy	-8159.79128102	Eh
Two Electron Energy	3416.92926368	Eh
Potential Energy	-4095.19952635	Eh
Kinetic Energy	2044.53734659	Eh
Virial Ratio	2.00299571
Dispersion correction	-0.023190593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10949	10.13034	0.02086
y	28.03425	-27.91616	0.11808
z	23.21587	-21.71661	1.49926
μ [Debye]			3.82299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66217976	Eh
Final Single Point Energy	-2050.68537036
Nuclear Repulsion	2692.19983757	Eh
Dispersion correction	-0.023190593	Eh

Report data

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