Cypermethrin_CONF6_octanol

Title:	Cypermethrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456881
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_CONF6_octanol
Cl	-2.594365	-4.906597	-1.268005
Cl	-4.169581	-4.935574	1.148401
O	1.510637	-0.461264	1.207969
O	1.401035	-1.589678	-0.721304
O	1.575661	3.933170	-1.340269
N	3.899078	0.139820	3.397063
C	-1.628143	-0.677168	-0.361361
C	-1.487202	-2.162164	-0.176876
C	-0.578693	-1.226984	0.588744
C	-1.225237	-0.100508	-1.695647
C	-2.777062	0.061094	0.280619
C	-2.480244	-2.939879	0.575839
C	0.853432	-1.148132	0.253323
C	-3.000289	-4.100409	0.197296
C	2.889582	-0.223194	1.013453
C	3.179804	0.998488	0.161130
C	3.439179	-0.022539	2.357614
C	2.173275	1.893241	-0.174436
C	4.489839	1.215001	-0.243572
C	2.493487	3.019488	-0.925429
C	4.792471	2.346567	-0.985249
C	3.803517	3.252858	-1.326758
C	0.312183	3.969675	-0.808105
C	-0.756762	3.860166	-1.684210
C	0.104325	4.180936	0.548810
C	-2.051710	3.964024	-1.194357
C	-1.194713	4.268022	1.027456
C	-2.275380	4.161526	0.160862
H	-1.019602	-2.675344	-1.009696
H	-0.801516	-1.084332	1.640292
H	-2.101199	-0.041636	-2.344332
H	-0.476863	-0.694869	-2.215681
H	-0.835446	0.913174	-1.581213
H	-3.681077	-0.038841	-0.323003
H	-2.544344	1.125140	0.353959
H	-3.005090	-0.290499	1.286026
H	-2.825535	-2.539212	1.521460
H	3.388849	-1.098968	0.584389
H	1.153780	1.721171	0.143404
H	5.269364	0.510244	0.018851
H	5.811424	2.525952	-1.301888
H	4.039501	4.135174	-1.908268
H	-0.575623	3.702604	-2.740143
H	0.943923	4.279233	1.226035
H	-2.886893	3.883154	-1.877980
H	-1.360768	4.429076	2.084768
H	-3.285958	4.236812	0.540300

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	1.720994
Cl2	C14	1.723179
O3	C13	1.347240
O3	C15	1.412800
O4	C13	1.201969
O5	C20	1.359894
O5	C23	1.371462
N6	C17	1.148182
C7	C9	1.518665
C7	C8	1.503034
C7	C10	1.508373
C7	C11	1.509034
C8	C9	1.511993
C8	H29	1.084247
C8	C12	1.468861
C9	C13	1.472992
C9	H30	1.084321
C10	H31	1.091589
C10	H33	1.092055
C10	H32	1.088009
C11	H35	1.091664
C11	H34	1.091600
C11	H36	1.089246
C12	C14	1.326865
C12	H37	1.083494
C15	H38	1.095602
C15	C17	1.465977
C15	C16	1.517627
C16	C19	1.388111
C16	C18	1.387908
C18	H39	1.081666
C18	C20	1.391028
C19	H40	1.083147
C19	C21	1.386403
C20	C22	1.389858
C21	C22	1.384204
C21	H41	1.081991
C22	H42	1.082739
C23	C25	1.388904
C23	C24	1.386433
C24	C26	1.388392
C24	H43	1.082881
C25	H44	1.083153
C25	C27	1.387150
C26	C28	1.387679
C26	H45	1.082317
C27	C28	1.389305
C27	H46	1.082322
C28	H47	1.082086

Solvation input


CPCM Dielectric	-0.03115958Eh
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	-2050.68558677	Eh
Nuclear Repulsion	2799.95701365	Eh
Electronic Energy	-4850.64260042	Eh
One Electron Energy	-8374.67757586	Eh
Two Electron Energy	3524.03497544	Eh
Potential Energy	-4095.14147625	Eh
Kinetic Energy	2044.45588948	Eh
Virial Ratio	2.00304712
Dispersion correction	-0.026831621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00609	-6.15235	-1.14626
y	34.75406	-33.57209	1.18197
z	-5.18066	4.54389	-0.63677
μ [Debye]			4.48714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68558677	Eh
Final Single Point Energy	-2050.71241839
CPCM Dielectric	-0.03115958	Eh
Nuclear Repulsion	2799.95701365	Eh
Dispersion correction	-0.026831621	Eh

Report data

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