Cypermethrin_CONF50_octanol

Title:	Cypermethrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456872
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_CONF50_octanol
Cl	-1.565931	-5.670268	0.213838
Cl	-3.904219	-5.111634	1.806874
O	1.064269	-0.110055	1.347724
O	1.505105	-1.689881	-0.170015
O	1.849661	4.146028	-1.528677
N	2.820419	1.571352	3.586950
C	-1.538536	-1.271683	-0.831872
C	-1.345341	-2.537391	-0.050988
C	-0.758983	-1.238090	0.470682
C	-0.825450	-1.144434	-2.155832
C	-2.875397	-0.570555	-0.814442
C	-2.431757	-3.163077	0.711882
C	0.704289	-1.075211	0.485443
C	-2.600964	-4.468145	0.882436
C	2.445784	0.227230	1.379373
C	2.846508	1.068450	0.190471
C	2.635746	0.974376	2.623428
C	2.128862	2.225570	-0.091495
C	3.909259	0.677320	-0.608145
C	2.477921	2.983769	-1.199314
C	4.261370	1.459734	-1.699549
C	3.546056	2.604445	-2.005406
C	0.530361	4.343129	-1.214425
C	-0.441752	3.388180	-1.488407
C	0.184726	5.570515	-0.668882
C	-1.768424	3.672535	-1.199709
C	-1.148325	5.845924	-0.397758
C	-2.128804	4.898504	-0.655764
H	-0.616348	-3.218765	-0.474484
H	-1.275461	-0.769510	1.300592
H	-0.530723	-0.109067	-2.340702
H	-1.500224	-1.441277	-2.960705
H	0.062761	-1.766965	-2.232566
H	-3.342130	-0.556463	0.169699
H	-3.567513	-1.051098	-1.508549
H	-2.758322	0.467877	-1.130758
H	-3.154170	-2.514002	1.192205
H	3.071907	-0.668699	1.436091
H	1.311669	2.531384	0.551656
H	4.457237	-0.228427	-0.381922
H	5.090742	1.165962	-2.329095
H	3.813087	3.208988	-2.863081
H	-0.175569	2.433293	-1.925625
H	0.952684	6.306268	-0.464918
H	-2.525993	2.928142	-1.409993
H	-1.415770	6.806192	0.024193
H	-3.166569	5.113666	-0.437475

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	1.721458
Cl2	C14	1.722538
O3	C15	1.422444
O3	C13	1.343369
O4	C13	1.203641
O5	C20	1.361630
O5	C23	1.370458
N6	C17	1.148416
C7	C8	1.499707
C7	C10	1.509157
C7	C9	1.518380
C7	C11	1.509663
C8	H29	1.083997
C8	C9	1.517939
C8	C12	1.467567
C9	H30	1.084005
C9	C13	1.472383
C10	H32	1.091447
C10	H31	1.092257
C10	H33	1.087360
C11	H35	1.091664
C11	H36	1.091835
C11	H34	1.089299
C12	C14	1.326997
C12	H37	1.083462
C15	C16	1.510536
C15	C17	1.463552
C15	H38	1.094502
C16	C19	1.385716
C16	C18	1.390485
C18	C20	1.387073
C18	H39	1.083960
C19	C21	1.388278
C19	H40	1.082513
C20	C22	1.390893
C21	C22	1.384047
C21	H41	1.081891
C22	H42	1.082767
C23	C24	1.389963
C23	C25	1.386924
C24	H43	1.083431
C24	C26	1.387178
C25	H44	1.082910
C25	C27	1.387942
C26	C28	1.388794
C26	H45	1.082705
C27	C28	1.387628
C27	H46	1.082444
C28	H47	1.082082

Solvation input


CPCM Dielectric	-0.03230348Eh
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	-2050.68645746	Eh
Nuclear Repulsion	2769.26057239	Eh
Electronic Energy	-4819.94702985	Eh
One Electron Energy	-8313.40233652	Eh
Two Electron Energy	3493.45530667	Eh
Potential Energy	-4095.15740091	Eh
Kinetic Energy	2044.47094345	Eh
Virial Ratio	2.00304016
Dispersion correction	-0.025207144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30727	-3.39389	-1.08662
y	32.36494	-31.88526	0.47968
z	-17.51465	16.00072	-1.51394
μ [Debye]			4.89112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68645746	Eh
Final Single Point Energy	-2050.71166461
CPCM Dielectric	-0.03230348	Eh
Nuclear Repulsion	2769.26057239	Eh
Dispersion correction	-0.025207144	Eh

Report data

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