Cypermethrin_CONF66_octanol

Title:	Cypermethrin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456885
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_CONF66_octanol
Cl	-2.241780	0.139134	0.565279
Cl	-4.337045	-0.950996	-1.090266
O	2.072556	-2.082425	0.283816
O	2.214207	-2.320964	-1.929705
O	0.350250	2.603927	1.111933
N	4.221714	-1.327305	2.669408
C	-0.275490	-3.985731	0.306238
C	-0.796617	-2.602406	0.064869
C	0.302349	-3.172777	-0.831983
C	0.487599	-4.244347	1.584282
C	-1.097519	-5.180619	-0.119220
C	-2.110144	-2.326136	-0.525950
C	1.613181	-2.505450	-0.902163
C	-2.795609	-1.200908	-0.362845
C	3.196353	-1.213307	0.269000
C	2.784836	0.202522	-0.058445
C	3.760247	-1.289821	1.618244
C	1.727819	0.779118	0.635982
C	3.441853	0.910082	-1.052943
C	1.343021	2.076802	0.341913
C	3.050174	2.212930	-1.331904
C	2.007429	2.806300	-0.639489
C	-0.615044	3.417616	0.588043
C	-1.109824	3.274940	-0.702572
C	-1.143440	4.372199	1.447296
C	-2.133154	4.110748	-1.128775
C	-2.174099	5.190453	1.010596
C	-2.670128	5.069138	-0.280421
H	-0.451221	-1.865933	0.780750
H	-0.024213	-3.486859	-1.816788
H	-0.192722	-4.675143	2.321587
H	0.914866	-3.349574	2.029226
H	1.292220	-4.963769	1.422462
H	-1.884109	-5.381926	0.610264
H	-0.464334	-6.067632	-0.176506
H	-1.567501	-5.058665	-1.094624
H	-2.560564	-3.085072	-1.154504
H	3.964852	-1.560272	-0.428682
H	1.206935	0.236261	1.416321
H	4.255484	0.454356	-1.602379
H	3.565085	2.776448	-2.098600
H	1.723742	3.827406	-0.860827
H	-0.716860	2.521197	-1.372671
H	-0.753424	4.465469	2.453299
H	-2.518151	4.000467	-2.134428
H	-2.585826	5.930021	1.685348
H	-3.470794	5.712172	-0.621167

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	1.721585
Cl2	C14	1.722679
O3	C15	1.420741
O3	C13	1.340344
O4	C13	1.204620
O5	C20	1.362493
O5	C23	1.366873
N6	C17	1.148609
C7	C8	1.497805
C7	C11	1.511457
C7	C10	1.510822
C7	C9	1.513387
C8	H29	1.083594
C8	C12	1.466542
C8	C9	1.528853
C9	C13	1.472593
C9	H30	1.084035
C10	H31	1.091806
C10	H33	1.091407
C10	H32	1.086808
C11	H35	1.091328
C11	H34	1.091511
C11	H36	1.089573
C12	H37	1.083486
C12	C14	1.327631
C15	C16	1.510344
C15	H38	1.094411
C15	C17	1.464340
C16	C18	1.389956
C16	C19	1.386124
C18	C20	1.385110
C18	H39	1.083948
C19	H40	1.082387
C19	C21	1.388756
C20	C22	1.391674
C21	C22	1.385223
C21	H41	1.081900
C22	H42	1.082648
C23	C25	1.388793
C23	C24	1.389551
C24	C26	1.388319
C24	H43	1.082396
C25	H44	1.082984
C25	C27	1.386544
C26	C28	1.388005
C26	H45	1.082461
C27	C28	1.388340
C27	H46	1.082483
C28	H47	1.081973

Solvation input


CPCM Dielectric	-0.03196595Eh
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	-2050.68284463	Eh
Nuclear Repulsion	2886.38513130	Eh
Electronic Energy	-4937.06797593	Eh
One Electron Energy	-8548.25992647	Eh
Two Electron Energy	3611.19195054	Eh
Potential Energy	-4095.15139966	Eh
Kinetic Energy	2044.46855503	Eh
Virial Ratio	2.00303956
Dispersion correction	-0.026947067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35013	-10.18402	-0.83389
y	-7.72937	7.29603	-0.43334
z	-0.20987	-1.02404	-1.23392
μ [Debye]			3.94242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68284463	Eh
Final Single Point Energy	-2050.7097917
CPCM Dielectric	-0.03196595	Eh
Nuclear Repulsion	2886.3851313	Eh
Dispersion correction	-0.026947067	Eh

Report data

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