Cypermethrin_beta_CONF25_gas

Title:	Cypermethrin_beta_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457068
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_CONF25_gas
Cl	-2.775182	-0.536390	3.002016
Cl	-4.645606	0.441078	1.036008
O	1.677507	-1.657041	-1.152352
O	1.426320	-2.390550	0.946486
O	1.911668	3.345965	-0.073254
N	4.244470	-1.180462	-3.187052
C	-1.333468	-3.413398	-0.159666
C	-1.518927	-2.131022	0.595852
C	-0.474430	-2.214890	-0.503126
C	-0.757046	-4.590321	0.589504
C	-2.339283	-3.822949	-1.209827
C	-2.684163	-1.260174	0.407060
C	0.948287	-2.116971	-0.118709
C	-3.279858	-0.555111	1.361560
C	3.039272	-1.365537	-0.876555
C	3.193473	-0.079769	-0.098710
C	3.694742	-1.264754	-2.182349
C	2.451666	1.033461	-0.471663
C	4.076116	-0.017159	0.966236
C	2.590714	2.213573	0.244234
C	4.226073	1.176509	1.656718
C	3.483835	2.289951	1.307150
C	0.661441	3.255183	-0.623798
C	-0.347733	2.523977	-0.009428
C	0.412493	3.966199	-1.786725
C	-1.615082	2.513654	-0.570045
C	-0.862082	3.952526	-2.334389
C	-1.877911	3.227031	-1.731366
H	-1.103611	-2.137874	1.596926
H	-0.715695	-1.727804	-1.441157
H	-0.217674	-5.253487	-0.088992
H	-1.567709	-5.166458	1.037917
H	-0.077036	-4.298523	1.385281
H	-3.209308	-4.290209	-0.746299
H	-1.894810	-4.549700	-1.890883
H	-2.692766	-2.990564	-1.817195
H	-3.102210	-1.171615	-0.588031
H	3.509057	-2.186502	-0.324793
H	1.772251	0.983419	-1.313690
H	4.637286	-0.893464	1.263260
H	4.912984	1.234070	2.490097
H	3.585119	3.219486	1.851326
H	-0.151412	1.975897	0.903505
H	1.211445	4.529922	-2.249941
H	-2.405688	1.956562	-0.085622
H	-1.057321	4.511073	-3.240150
H	-2.871167	3.221072	-2.159322

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	1.716434
Cl2	C14	1.721524
O3	C13	1.346000
O3	C15	1.419663
O4	C13	1.199167
O5	C20	1.358018
O5	C23	1.369090
N6	C17	1.148361
C7	C9	1.514045
C7	C10	1.509525
C7	C8	1.499897
C7	C11	1.510706
C8	C12	1.466899
C8	C9	1.518473
C8	H29	1.083828
C9	H30	1.084142
C9	C13	1.476986
C10	H31	1.091361
C10	H32	1.090955
C10	H33	1.086656
C11	H35	1.090670
C11	H36	1.089363
C11	H34	1.090932
C12	C14	1.327794
C12	H37	1.082964
C15	H38	1.095045
C15	C17	1.464546
C15	C16	1.510636
C16	C19	1.384590
C16	C18	1.388759
C18	H39	1.083106
C18	C20	1.387266
C19	H40	1.082149
C19	C21	1.387118
C20	C22	1.390428
C21	H41	1.081518
C21	C22	1.383065
C22	H42	1.081860
C23	C25	1.385611
C23	C24	1.389440
C24	C26	1.385847
C24	H43	1.082765
C25	H44	1.081978
C25	C27	1.387323
C26	H45	1.081700
C26	C28	1.388039
C27	C28	1.386322
C27	H46	1.081895
C28	H47	1.081545

Total SCF energy

	Value	Units
Total Energy	-2050.66141879	Eh
Nuclear Repulsion	2865.02169607	Eh
Electronic Energy	-4915.68311485	Eh
One Electron Energy	-8505.09960380	Eh
Two Electron Energy	3589.41648895	Eh
Potential Energy	-4095.19938700	Eh
Kinetic Energy	2044.53796821	Eh
Virial Ratio	2.00299503
Dispersion correction	-0.026217605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.14130	-9.12713	-0.98583
y	-11.95719	11.43577	-0.52142
z	-11.32548	11.74388	0.41839
μ [Debye]			3.02761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66141879	Eh
Final Single Point Energy	-2050.68763639
Nuclear Repulsion	2865.02169607	Eh
Dispersion correction	-0.026217605	Eh

Report data

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