Cypermethrin_CONF93_octanol

Title:	Cypermethrin_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456906
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_CONF93_octanol
Cl	-1.259319	-6.119231	-0.974329
Cl	-2.696034	-6.679798	1.465302
O	1.158876	-0.592285	1.476523
O	1.355015	-1.643609	-0.484070
O	-0.245075	3.790128	-0.563790
N	3.131659	1.115129	3.491982
C	-1.779418	-1.817423	-0.085499
C	-1.138383	-3.162526	0.108113
C	-0.602941	-1.965010	0.862456
C	-1.607278	-1.142504	-1.424113
C	-3.111608	-1.519810	0.558035
C	-1.799490	-4.229059	0.871745
C	0.720194	-1.421873	0.513544
C	-1.895766	-5.498106	0.499565
C	2.364758	0.108672	1.205056
C	2.171185	1.205303	0.182340
C	2.775929	0.671436	2.494176
C	1.068298	2.045337	0.276968
C	3.097572	1.369780	-0.835937
C	0.890612	3.043708	-0.668373
C	2.912377	2.382122	-1.767486
C	1.810416	3.218615	-1.697564
C	-0.227390	5.122639	-0.880330
C	0.785219	5.967664	-0.443621
C	-1.301020	5.616776	-1.605427
C	0.717013	7.319078	-0.749790
C	-1.361340	6.972940	-1.894025
C	-0.352440	7.827962	-1.474362
H	-0.522224	-3.489960	-0.721827
H	-0.855995	-1.896522	1.914603
H	-0.709276	-1.454929	-1.953870
H	-1.575440	-0.056570	-1.312058
H	-2.460581	-1.382761	-2.062122
H	-3.198270	-1.910711	1.571097
H	-3.924792	-1.942449	-0.035535
H	-3.268967	-0.441056	0.612602
H	-2.247442	-3.967495	1.822679
H	3.157549	-0.573894	0.880780
H	0.341760	1.931453	1.073027
H	3.953165	0.710559	-0.909008
H	3.625825	2.512408	-2.570512
H	1.669720	3.989914	-2.444067
H	1.616819	5.584235	0.134262
H	-2.084210	4.946171	-1.935458
H	1.505624	7.978296	-0.410729
H	-2.200573	7.358626	-2.457781
H	-0.399502	8.883536	-1.707446

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	1.721402
Cl2	C14	1.723216
O3	C15	1.420981
O3	C13	1.344614
O4	C13	1.203079
O5	C20	1.363035
O5	C23	1.369706
N6	C17	1.148488
C7	C10	1.508985
C7	C11	1.509119
C7	C9	1.518058
C7	C8	1.502569
C8	C9	1.513201
C8	H29	1.084281
C8	C12	1.468907
C9	H30	1.084316
C9	C13	1.472217
C10	H32	1.092164
C10	H31	1.088421
C10	H33	1.092202
C11	H36	1.091535
C11	H35	1.091887
C11	H34	1.089316
C12	H37	1.083214
C12	C14	1.325997
C15	H38	1.095248
C15	C17	1.465468
C15	C16	1.511958
C16	C18	1.389594
C16	C19	1.386410
C18	C20	1.386357
C18	H39	1.083761
C19	H40	1.082567
C19	C21	1.388134
C20	C22	1.391354
C21	C22	1.385254
C21	H41	1.082050
C22	H42	1.082573
C23	C24	1.389302
C23	C25	1.386585
C24	C26	1.387340
C24	H43	1.082832
C25	H44	1.082598
C25	C27	1.387843
C26	C28	1.388415
C26	H45	1.082330
C27	C28	1.387465
C27	H46	1.082075
C28	H47	1.082026

Solvation input


CPCM Dielectric	-0.03142789Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68686660	Eh
Nuclear Repulsion	2682.73002783	Eh
Electronic Energy	-4733.41689442	Eh
One Electron Energy	-8140.83664080	Eh
Two Electron Energy	3407.41974638	Eh
Potential Energy	-4095.15546733	Eh
Kinetic Energy	2044.46860073	Eh
Virial Ratio	2.00304151
Dispersion correction	-0.023593849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09117	0.32637	-0.76480
y	42.35119	-41.17855	1.17264
z	-10.16877	8.91844	-1.25033
μ [Debye]			4.77109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6868666	Eh
Final Single Point Energy	-2050.71046044
CPCM Dielectric	-0.03142789	Eh
Nuclear Repulsion	2682.73002783	Eh
Dispersion correction	-0.023593849	Eh

Report data

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