Cypermethrin_CONF144_octanol

Title:	Cypermethrin_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456768
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_CONF144_octanol
Cl	-3.691438	-4.471018	-1.084668
Cl	-2.851528	-6.831015	0.345793
O	1.809043	-1.396098	0.263072
O	-0.067234	-0.823443	-0.807297
O	1.610821	4.215409	-1.484888
N	5.051592	-0.982324	-0.142990
C	-1.278032	-2.099083	1.843735
C	-1.516553	-2.989170	0.656810
C	-0.121041	-2.472501	0.936058
C	-1.863702	-0.709381	1.801938
C	-1.237852	-2.683834	3.234497
C	-1.761195	-4.429622	0.801170
C	0.488926	-1.486680	0.028147
C	-2.645699	-5.136845	0.109568
C	2.522149	-0.418114	-0.479120
C	2.244426	0.987442	0.001212
C	3.935539	-0.750098	-0.283958
C	1.999066	1.981309	-0.931030
C	2.243587	1.277752	1.360875
C	1.773218	3.284188	-0.505429
C	2.002551	2.579282	1.770993
C	1.773594	3.591420	0.849109
C	0.821045	5.317180	-1.291815
C	-0.447903	5.226488	-0.733232
C	1.310693	6.531606	-1.749997
C	-1.224499	6.372008	-0.633928
C	0.518021	7.666560	-1.654579
C	-0.749128	7.593399	-1.093002
H	-2.024476	-2.506460	-0.170573
H	0.580730	-3.179250	1.364663
H	-1.241879	-0.008824	2.363202
H	-2.851865	-0.717791	2.265645
H	-1.983606	-0.320357	0.792921
H	-0.710231	-2.007474	3.909494
H	-0.730122	-3.646487	3.279795
H	-2.248743	-2.819594	3.623598
H	-1.165427	-4.973355	1.524822
H	2.311687	-0.502550	-1.550758
H	1.987571	1.752719	-1.990109
H	2.432600	0.505763	2.096072
H	2.004351	2.817945	2.826432
H	1.606070	4.603947	1.193335
H	-0.835709	4.276682	-0.386433
H	2.300891	6.583916	-2.185223
H	-2.214491	6.303367	-0.201664
H	0.899182	8.612191	-2.017920
H	-1.364231	8.480347	-1.017473

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	1.721364
Cl2	C14	1.722899
O3	C13	1.343914
O3	C15	1.419796
O4	C13	1.202981
O5	C23	1.369278
O5	C20	1.361207
N6	C17	1.148641
C7	C10	1.508651
C7	C11	1.509227
C7	C9	1.517217
C7	C8	1.502644
C8	C12	1.468193
C8	H29	1.084231
C8	C9	1.514061
C9	C13	1.472483
C9	H30	1.084287
C10	H31	1.091999
C10	H33	1.088040
C10	H32	1.091586
C11	H36	1.091664
C11	H35	1.089285
C11	H34	1.091544
C12	H37	1.083632
C12	C14	1.326961
C15	C16	1.511104
C15	C17	1.464914
C15	H38	1.095368
C16	C18	1.384575
C16	C19	1.390311
C18	C20	1.389114
C18	H39	1.083528
C19	H40	1.082685
C19	C21	1.385740
C20	C22	1.388944
C21	C22	1.388062
C21	H41	1.082088
C22	H42	1.082482
C23	C25	1.387269
C23	C24	1.389413
C24	H43	1.082956
C24	C26	1.387508
C25	H44	1.082890
C25	C27	1.387643
C26	H45	1.082427
C26	C28	1.388713
C27	H46	1.082367
C27	C28	1.387944
C28	H47	1.082004

Solvation input


CPCM Dielectric	-0.03200198Eh
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	-2050.68680359	Eh
Nuclear Repulsion	2665.72678234	Eh
Electronic Energy	-4716.41358593	Eh
One Electron Energy	-8106.71726000	Eh
Two Electron Energy	3390.30367407	Eh
Potential Energy	-4095.15578098	Eh
Kinetic Energy	2044.46897739	Eh
Virial Ratio	2.00304129
Dispersion correction	-0.023289830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00597	-7.22022	-1.21425
y	37.30115	-36.16278	1.13837
z	15.57446	-13.94646	1.62800
μ [Debye]			5.91790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68680359	Eh
Final Single Point Energy	-2050.71009342
CPCM Dielectric	-0.03200198	Eh
Nuclear Repulsion	2665.72678234	Eh
Dispersion correction	-0.023289830	Eh

Report data

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