Cypermethrin_CONF147_octanol

Title:	Cypermethrin_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456769
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_CONF147_octanol
Cl	-3.606122	-4.568329	-1.122928
Cl	-2.776657	-6.871609	0.402795
O	1.786957	-1.370746	0.291230
O	-0.075922	-0.838998	-0.823338
O	1.601517	4.227035	-1.501953
N	5.031761	-0.959328	-0.096913
C	-1.329632	-2.074732	1.825194
C	-1.524036	-2.998083	0.656088
C	-0.144326	-2.449795	0.955079
C	-1.940441	-0.698253	1.735314
C	-1.310371	-2.623586	3.231004
C	-1.747930	-4.438359	0.830762
C	0.471808	-1.478371	0.036001
C	-2.593227	-5.180788	0.126969
C	2.504409	-0.399514	-0.455469
C	2.222139	1.009502	0.011870
C	3.916699	-0.728638	-0.247840
C	1.984270	1.996741	-0.929326
C	2.211507	1.309661	1.369443
C	1.756275	3.302930	-0.514664
C	1.968755	2.614228	1.768376
C	1.747516	3.619899	0.837540
C	0.817343	5.334731	-1.319945
C	-0.455346	5.254721	-0.768362
C	1.316875	6.543539	-1.782223
C	-1.225762	6.405312	-0.680263
C	0.530332	7.683682	-1.698094
C	-0.740477	7.621205	-1.143592
H	-2.019591	-2.545154	-0.195319
H	0.557983	-3.133305	1.418886
H	-1.346022	0.027815	2.293743
H	-2.939220	-0.715125	2.175453
H	-2.043266	-0.336151	0.714535
H	-0.781972	-3.572572	3.313070
H	-2.327010	-2.772611	3.599795
H	-0.814722	-1.918211	3.900545
H	-1.169499	-4.951366	1.590039
H	2.301040	-0.493138	-1.527680
H	1.980824	1.760568	-1.986802
H	2.394754	0.542880	2.111480
H	1.963274	2.860581	2.822025
H	1.578832	4.635030	1.173403
H	-0.850631	4.309197	-0.418329
H	2.309924	6.587464	-2.211838
H	-2.218625	6.345050	-0.253376
H	0.919169	8.624928	-2.064682
H	-1.350760	8.512176	-1.076833

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	1.721425
Cl2	C14	1.722963
O3	C13	1.344002
O3	C15	1.419714
O4	C13	1.203025
O5	C23	1.369323
O5	C20	1.361124
N6	C17	1.148634
C7	C10	1.508596
C7	C11	1.509276
C7	C9	1.517472
C7	C8	1.502391
C8	C12	1.468004
C8	H29	1.084257
C8	C9	1.514469
C9	C13	1.472410
C9	H30	1.084224
C10	H31	1.091949
C10	H33	1.087971
C10	H32	1.091589
C11	H35	1.091682
C11	H34	1.089273
C11	H36	1.091562
C12	H37	1.083633
C12	C14	1.327047
C15	C16	1.511095
C15	C17	1.464922
C15	H38	1.095336
C16	C18	1.384584
C16	C19	1.390400
C18	C20	1.389265
C18	H39	1.083534
C19	H40	1.082659
C19	C21	1.385630
C20	C22	1.388885
C21	H41	1.082080
C21	C22	1.388084
C22	H42	1.082474
C23	C25	1.387245
C23	C24	1.389382
C24	H43	1.082954
C24	C26	1.387502
C25	H44	1.082887
C25	C27	1.387679
C26	H45	1.082424
C26	C28	1.388730
C27	H46	1.082370
C27	C28	1.387923
C28	H47	1.082003

Solvation input


CPCM Dielectric	-0.03196264Eh
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	-2050.68684204	Eh
Nuclear Repulsion	2663.95527583	Eh
Electronic Energy	-4714.64211787	Eh
One Electron Energy	-8103.16728687	Eh
Two Electron Energy	3388.52516899	Eh
Potential Energy	-4095.15481283	Eh
Kinetic Energy	2044.46797079	Eh
Virial Ratio	2.00304180
Dispersion correction	-0.023232977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22244	-6.47854	-1.25610
y	37.93142	-36.73965	1.19177
z	15.28166	-13.65610	1.62556
μ [Debye]			6.03673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68684204	Eh
Final Single Point Energy	-2050.71007501
CPCM Dielectric	-0.03196264	Eh
Nuclear Repulsion	2663.95527583	Eh
Dispersion correction	-0.023232977	Eh

Report data

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