Cypermethrin_CONF1_octanol

Title:	Cypermethrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456750
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_CONF1_octanol
Cl	-2.133993	-0.089037	2.215177
Cl	-4.607344	-0.228718	0.743685
O	1.738509	-1.625839	0.098016
O	1.818668	-1.316247	-2.111122
O	0.801503	3.277116	0.180540
N	3.822283	-1.735627	2.640999
C	-0.669932	-3.438039	-0.547864
C	-1.067671	-2.139747	0.087130
C	-0.190118	-2.133455	-1.156541
C	0.274600	-4.339056	0.211067
C	-1.668071	-4.210731	-1.376080
C	-2.434306	-1.608367	0.005739
C	1.205545	-1.658315	-1.132988
C	-2.972959	-0.755123	0.868338
C	3.040789	-1.087006	0.233921
C	3.065393	0.418058	0.065685
C	3.460323	-1.456219	1.587529
C	1.910743	1.155234	0.270516
C	4.249449	1.046452	-0.297682
C	1.931019	2.523854	0.039985
C	4.267269	2.422981	-0.460987
C	3.106584	3.168356	-0.311762
C	-0.373876	2.827892	-0.362567
C	-1.542732	3.181781	0.296189
C	-0.421111	2.089966	-1.540505
C	-2.767156	2.795052	-0.227760
C	-1.654071	1.703701	-2.047059
C	-2.830401	2.052400	-1.398531
H	-0.546187	-1.914762	1.009527
H	-0.678682	-1.868382	-2.087475
H	0.911439	-3.810678	0.916628
H	0.916411	-4.894361	-0.475561
H	-0.301976	-5.068330	0.782985
H	-1.147984	-4.915825	-2.026535
H	-2.281114	-3.576953	-2.015623
H	-2.336261	-4.785380	-0.731966
H	-3.064501	-1.937105	-0.811753
H	3.741415	-1.552303	-0.468098
H	0.990250	0.679187	0.584607
H	5.149223	0.465915	-0.459131
H	5.187145	2.919732	-0.739605
H	3.110362	4.238255	-0.476911
H	-1.491635	3.754333	1.213913
H	0.484302	1.812338	-2.065348
H	-3.675671	3.070990	0.291168
H	-1.688610	1.126799	-2.962450
H	-3.786365	1.744533	-1.800095

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	1.720904
Cl2	C14	1.721585
O3	C15	1.415890
O3	C13	1.341818
O4	C13	1.204025
O5	C20	1.364905
O5	C23	1.370505
N6	C17	1.148426
C7	C8	1.498992
C7	C11	1.509727
C7	C9	1.517448
C7	C10	1.509950
C8	H29	1.083227
C8	C12	1.468564
C8	C9	1.522122
C9	C13	1.474513
C9	H30	1.084249
C10	H33	1.091499
C10	H31	1.087457
C10	H32	1.091670
C11	H36	1.091596
C11	H34	1.091210
C11	H35	1.089271
C12	C14	1.327497
C12	H37	1.083286
C15	C16	1.514637
C15	C17	1.464439
C15	H38	1.095540
C16	C18	1.385136
C16	C19	1.388850
C18	C20	1.388048
C18	H39	1.082858
C19	C21	1.386297
C19	H40	1.082905
C20	C22	1.386024
C21	C22	1.387459
C21	H41	1.081925
C22	H42	1.082577
C23	C24	1.387595
C23	C25	1.390793
C24	H43	1.082887
C24	C26	1.386829
C25	C27	1.387800
C25	H44	1.082733
C26	H45	1.082048
C26	C28	1.387889
C27	H46	1.082566
C27	C28	1.387779
C28	H47	1.081620

Solvation input


CPCM Dielectric	-0.03190163Eh
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	-2050.68289222	Eh
Nuclear Repulsion	2982.58085718	Eh
Electronic Energy	-5033.26374940	Eh
One Electron Energy	-8740.54980014	Eh
Two Electron Energy	3707.28605074	Eh
Potential Energy	-4095.15699156	Eh
Kinetic Energy	2044.47409934	Eh
Virial Ratio	2.00303687
Dispersion correction	-0.030899064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.42748	-10.04785	-0.62037
y	-12.67842	11.74726	-0.93115
z	-16.04542	14.42067	-1.62475
μ [Debye]			5.01431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68289222	Eh
Final Single Point Energy	-2050.71379129
CPCM Dielectric	-0.03190163	Eh
Nuclear Repulsion	2982.58085718	Eh
Dispersion correction	-0.030899064	Eh

Report data

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