Cypermethrin_CONF350_gas

Title:	Cypermethrin_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456688
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_CONF350_gas
Cl	-3.127766	-3.677577	-0.421404
Cl	-3.277400	-6.451055	0.363061
O	0.007755	-0.914450	-0.891162
O	-0.632080	-0.527732	1.217280
O	2.356784	4.389010	0.597063
N	-0.415937	0.769216	-3.716076
C	0.675891	-3.366727	1.647730
C	-0.813851	-3.462229	1.647246
C	-0.125285	-2.759109	0.505642
C	1.352140	-2.487459	2.670017
C	1.478322	-4.593433	1.282178
C	-1.503945	-4.751238	1.421347
C	-0.288699	-1.299352	0.366365
C	-2.502273	-4.931884	0.567120
C	-0.028809	0.477331	-1.148438
C	1.253777	1.171260	-0.747537
C	-0.244958	0.616975	-2.590871
C	1.187482	2.455845	-0.233795
C	2.480774	0.548286	-0.935950
C	2.360887	3.135051	0.073127
C	3.641188	1.224570	-0.596530
C	3.590620	2.517917	-0.101526
C	1.464641	5.316569	0.134111
C	1.163311	5.442209	-1.216718
C	0.902584	6.176907	1.065377
C	0.282067	6.430704	-1.625790
C	0.031867	7.168352	0.639828
C	-0.286861	7.296965	-0.703632
H	-1.318925	-2.794318	2.341271
H	-0.061761	-3.294631	-0.434381
H	0.741619	-1.641804	2.976593
H	2.295224	-2.096781	2.284203
H	1.579214	-3.073294	3.562276
H	0.982700	-5.209443	0.531479
H	1.650071	-5.215777	2.162516
H	2.453753	-4.308995	0.885656
H	-1.195872	-5.605085	2.013714
H	-0.875290	0.945232	-0.634665
H	0.226119	2.928839	-0.072971
H	2.535057	-0.450726	-1.346899
H	4.601574	0.746776	-0.736034
H	4.496334	3.053618	0.149851
H	1.610447	4.779166	-1.946316
H	1.151992	6.067385	2.112500
H	0.046098	6.525778	-2.677378
H	-0.404263	7.839853	1.367497
H	-0.971147	8.067816	-1.030671

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	1.715141
Cl2	C14	1.717656
O3	C13	1.348113
O3	C15	1.415833
O4	C13	1.198901
O5	C20	1.359021
O5	C23	1.367702
N6	C17	1.148258
C7	C11	1.510739
C7	C10	1.508475
C7	C9	1.521659
C7	C8	1.492800
C8	C9	1.507236
C8	H29	1.087601
C8	C12	1.479461
C9	C13	1.475464
C9	H30	1.083726
C10	H33	1.091280
C10	H31	1.087133
C10	H32	1.091279
C11	H35	1.091698
C11	H36	1.090688
C11	H34	1.090256
C12	C14	1.326271
C12	H37	1.083911
C15	C17	1.465208
C15	H38	1.095182
C15	C16	1.512378
C16	C18	1.385094
C16	C19	1.388927
C18	C20	1.390108
C18	H39	1.083424
C19	H40	1.081596
C19	C21	1.385325
C20	C22	1.386940
C21	C22	1.385761
C21	H41	1.081707
C22	H42	1.081889
C23	C25	1.386847
C23	C24	1.389721
C24	H43	1.082529
C24	C26	1.386021
C25	H44	1.081973
C25	C27	1.386435
C26	H45	1.081923
C26	C28	1.387250
C27	C28	1.386728
C27	H46	1.081954
C28	H47	1.081394

Total SCF energy

	Value	Units
Total Energy	-2050.65914646	Eh
Nuclear Repulsion	2716.02206141	Eh
Electronic Energy	-4766.68120786	Eh
One Electron Energy	-8207.40741420	Eh
Two Electron Energy	3440.72620633	Eh
Potential Energy	-4095.19911156	Eh
Kinetic Energy	2044.53996510	Eh
Virial Ratio	2.00299294
Dispersion correction	-0.024184931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.68015	-25.72395	0.95620
y	21.39386	-21.72124	-0.32737
z	10.95198	-9.68995	1.26203
μ [Debye]			4.10971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65914646	Eh
Final Single Point Energy	-2050.68333139
Nuclear Repulsion	2716.02206141	Eh
Dispersion correction	-0.024184931	Eh

Report data

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