Cypermethrin_CONF42_octanol

Title:	Cypermethrin_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456863
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_CONF42_octanol
Cl	-1.730058	-5.490466	-0.547529
Cl	-3.725212	-5.356527	1.532809
O	1.133677	-0.143057	1.396282
O	1.394083	-1.442297	-0.401408
O	1.790156	4.276728	-1.238294
N	3.066607	1.259122	3.669684
C	-1.740233	-1.024902	-0.555474
C	-1.409415	-2.398879	-0.051222
C	-0.771730	-1.186964	0.600463
C	-1.247727	-0.650835	-1.930925
C	-3.067294	-0.392035	-0.213013
C	-2.366981	-3.196383	0.723467
C	0.676681	-0.970889	0.442124
C	-2.574793	-4.499340	0.578938
C	2.520594	0.165656	1.359976
C	2.884379	1.113777	0.241254
C	2.804673	0.781168	2.658848
C	2.121179	2.255881	0.031117
C	3.988907	0.841589	-0.551643
C	2.470228	3.120034	-0.997238
C	4.337354	1.727219	-1.561007
C	3.578185	2.861446	-1.795113
C	0.429815	4.317584	-1.079132
C	-0.394821	3.332112	-1.607501
C	-0.106161	5.414349	-0.421098
C	-1.768998	3.449231	-1.461216
C	-1.483930	5.524641	-0.292609
C	-2.319936	4.541976	-0.803792
H	-0.745492	-2.961649	-0.697540
H	-1.165735	-0.892529	1.566524
H	-0.351664	-1.189690	-2.231334
H	-1.036777	0.418461	-1.990569
H	-2.023701	-0.873433	-2.665801
H	-3.849857	-0.759598	-0.879454
H	-3.007451	0.690924	-0.336771
H	-3.384094	-0.582206	0.811735
H	-2.959111	-2.690456	1.476828
H	3.123886	-0.745428	1.288244
H	1.269995	2.472190	0.666321
H	4.573533	-0.054012	-0.383722
H	5.197375	1.523146	-2.184954
H	3.840109	3.547757	-2.590516
H	0.025717	2.484620	-2.135219
H	0.549170	6.176623	-0.018243
H	-2.412765	2.683218	-1.874905
H	-1.902305	6.382755	0.217723
H	-3.393105	4.628920	-0.696351

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	1.721870
Cl2	C14	1.722818
O3	C13	1.343342
O3	C15	1.421324
O4	C13	1.203510
O5	C23	1.370230
O5	C20	1.363285
N6	C17	1.148407
C7	C8	1.500508
C7	C9	1.516724
C7	C11	1.509600
C7	C10	1.508096
C8	H29	1.084081
C8	C12	1.467341
C8	C9	1.516599
C9	H30	1.084069
C9	C13	1.472975
C10	H32	1.091536
C10	H33	1.091663
C10	H31	1.087906
C11	H34	1.091628
C11	H35	1.091649
C11	H36	1.089328
C12	C14	1.327317
C12	H37	1.083574
C15	C17	1.465136
C15	H38	1.095071
C15	C16	1.510898
C16	C19	1.386634
C16	C18	1.389616
C18	H39	1.083876
C18	C20	1.387844
C19	H40	1.082629
C19	C21	1.387289
C20	C22	1.389619
C21	H41	1.081939
C21	C22	1.384779
C22	H42	1.082725
C23	C24	1.389372
C23	C25	1.386785
C24	H43	1.083320
C24	C26	1.386895
C25	H44	1.082965
C25	C27	1.388136
C26	C28	1.389183
C26	H45	1.082751
C27	H46	1.082514
C27	C28	1.387748
C28	H47	1.082033

Solvation input


CPCM Dielectric	-0.03249134Eh
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	-2050.68601075	Eh
Nuclear Repulsion	2778.37392153	Eh
Electronic Energy	-4829.05993228	Eh
One Electron Energy	-8331.64375847	Eh
Two Electron Energy	3502.58382618	Eh
Potential Energy	-4095.15707772	Eh
Kinetic Energy	2044.47106697	Eh
Virial Ratio	2.00303988
Dispersion correction	-0.025755561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59919	-1.74109	-1.14190
y	33.67285	-33.17718	0.49568
z	-12.79404	11.57136	-1.22268
μ [Debye]			4.43511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68601075	Eh
Final Single Point Energy	-2050.71176631
CPCM Dielectric	-0.03249134	Eh
Nuclear Repulsion	2778.37392153	Eh
Dispersion correction	-0.025755561	Eh

Report data

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