Cypermethrin_CONF317_octanol

Title:	Cypermethrin_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456824
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_CONF317_octanol
Cl	-0.841826	-4.331819	2.097626
Cl	-3.454870	-5.476897	1.647785
O	0.748230	-0.378733	1.099855
O	1.557187	-1.887234	-0.335752
O	1.168670	3.617736	-2.125494
N	1.952992	1.654994	3.395183
C	-1.460523	-1.697302	-1.327191
C	-1.179682	-3.005478	-0.666775
C	-0.803882	-1.733858	0.048808
C	-0.658553	-1.312341	-2.545308
C	-2.873941	-1.169770	-1.344450
C	-2.263979	-3.854137	-0.123995
C	0.614152	-1.385411	0.218776
C	-2.199277	-4.463409	1.050835
C	2.054362	0.156293	1.256307
C	2.476743	0.994831	0.071489
C	1.980362	0.989355	2.459847
C	1.585977	1.923818	-0.454785
C	3.744171	0.838441	-0.467432
C	1.988478	2.713573	-1.522431
C	4.128567	1.631810	-1.540249
C	3.260295	2.571876	-2.066955
C	0.200644	4.281795	-1.420300
C	-1.025783	4.451570	-2.046125
C	0.440288	4.829907	-0.165871
C	-2.022183	5.177788	-1.409664
C	-0.570373	5.541932	0.463903
C	-1.802460	5.720091	-0.151424
H	-0.341109	-3.561840	-1.079817
H	-1.446605	-1.418546	0.862957
H	0.329935	-1.766873	-2.570718
H	-0.534421	-0.228708	-2.605045
H	-1.186627	-1.633719	-3.445631
H	-3.425700	-1.575327	-2.195390
H	-2.872563	-0.082326	-1.439692
H	-3.427778	-1.418768	-0.438183
H	-3.149914	-4.011678	-0.728630
H	2.790750	-0.632317	1.442912
H	0.592687	2.028655	-0.034537
H	4.425716	0.105234	-0.055418
H	5.114997	1.518460	-1.969944
H	3.559749	3.192907	-2.901980
H	-1.194897	4.023864	-3.026334
H	1.400838	4.710263	0.319858
H	-2.977162	5.312691	-1.900889
H	-0.385499	5.967041	1.442080
H	-2.583283	6.280813	0.345034

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	1.719233
Cl2	C14	1.720471
O3	C13	1.344499
O3	C15	1.420109
O4	C13	1.203596
O5	C23	1.369433
O5	C20	1.361353
N6	C17	1.148337
C7	C8	1.492094
C7	C9	1.525086
C7	C11	1.508754
C7	C10	1.508363
C8	C9	1.506752
C8	C12	1.480045
C8	H29	1.087818
C9	H30	1.084137
C9	C13	1.470076
C10	H32	1.092354
C10	H33	1.092121
C10	H31	1.088280
C11	H35	1.091608
C11	H36	1.090897
C11	H34	1.092252
C12	C14	1.325000
C12	H37	1.084105
C15	C16	1.511736
C15	C17	1.465598
C15	H38	1.094986
C16	C19	1.386098
C16	C18	1.390484
C18	H39	1.083616
C18	C20	1.387656
C19	H40	1.082521
C19	C21	1.388572
C20	C22	1.390720
C21	H41	1.081910
C21	C22	1.383850
C22	H42	1.082875
C23	C25	1.389765
C23	C24	1.387301
C24	H43	1.082747
C24	C26	1.387548
C25	H44	1.083007
C25	C27	1.387455
C26	C28	1.387638
C26	H45	1.082352
C27	H46	1.082463
C27	C28	1.388671
C28	H47	1.081926

Solvation input


CPCM Dielectric	-0.03020969Eh
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	-2050.68465618	Eh
Nuclear Repulsion	2789.93311464	Eh
Electronic Energy	-4840.61777082	Eh
One Electron Energy	-8355.47705986	Eh
Two Electron Energy	3514.85928904	Eh
Potential Energy	-4095.16136311	Eh
Kinetic Energy	2044.47670693	Eh
Virial Ratio	2.00303645
Dispersion correction	-0.025232617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11390	-1.90697	-0.79307
y	29.23227	-29.16432	0.06794
z	-23.70332	21.87271	-1.83061
μ [Debye]			5.07387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68465618	Eh
Final Single Point Energy	-2050.70988879
CPCM Dielectric	-0.03020969	Eh
Nuclear Repulsion	2789.93311464	Eh
Dispersion correction	-0.025232617	Eh

Report data

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