Cypermethrin_CONF27_octanol

Title:	Cypermethrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456817
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_CONF27_octanol
Cl	-2.761181	0.314028	-0.513127
Cl	-4.417660	-1.206958	-2.320774
O	1.579518	-1.476598	0.265700
O	2.452417	-2.823412	-1.294783
O	0.892654	3.575860	-0.246509
N	3.129394	-0.937783	3.146106
C	-0.632080	-3.624410	0.378680
C	-1.093158	-2.343547	-0.252987
C	0.155182	-3.033024	-0.777144
C	-0.106105	-3.562424	1.792995
C	-1.349298	-4.920021	0.083827
C	-2.273432	-2.271650	-1.123319
C	1.506197	-2.457239	-0.647883
C	-3.036680	-1.198152	-1.288332
C	2.837714	-0.892015	0.547670
C	2.918832	0.535300	0.057373
C	2.986629	-0.925927	2.006222
C	1.802545	1.362323	0.126107
C	4.135510	1.015305	-0.402312
C	1.925886	2.691574	-0.255187
C	4.238091	2.344047	-0.791585
C	3.143399	3.185465	-0.714344
C	-0.220991	3.367322	0.525664
C	-0.129077	3.099417	1.885895
C	-1.455592	3.507972	-0.088986
C	-1.293289	2.956933	2.626477
C	-2.612546	3.381250	0.668163
C	-2.536884	3.096256	2.023972
H	-0.912272	-1.460001	0.346407
H	0.044910	-3.572735	-1.710834
H	0.272527	-2.583012	2.076270
H	0.690703	-4.292517	1.946400
H	-0.912048	-3.807196	2.487317
H	-2.254370	-5.001878	0.688525
H	-0.707817	-5.766621	0.334387
H	-1.632286	-5.030729	-0.962333
H	-2.548326	-3.155879	-1.686001
H	3.655501	-1.478288	0.118236
H	0.854201	0.974103	0.475219
H	4.996433	0.361158	-0.456317
H	5.181715	2.729044	-1.154782
H	3.223011	4.223694	-1.011387
H	0.836182	3.004690	2.367995
H	-1.510062	3.721833	-1.149003
H	-1.223945	2.743763	3.685313
H	-3.576219	3.497734	0.189293
H	-3.440580	2.987568	2.609063

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	1.721491
Cl2	C14	1.724274
O3	C15	1.415734
O3	C13	1.342262
O4	C13	1.203285
O5	C20	1.360002
O5	C23	1.371111
N6	C17	1.148851
C7	C10	1.510225
C7	C11	1.509950
C7	C8	1.500735
C7	C9	1.518370
C8	C12	1.468228
C8	H29	1.082888
C8	C9	1.519366
C9	C13	1.474272
C9	H30	1.084078
C10	H31	1.087591
C10	H32	1.091546
C10	H33	1.091577
C11	H34	1.091566
C11	H35	1.091334
C11	H36	1.089399
C12	C14	1.327469
C12	H37	1.083531
C15	C17	1.466526
C15	H38	1.094032
C15	C16	1.511357
C16	C18	1.390967
C16	C19	1.386370
C18	C20	1.388347
C18	H39	1.082567
C19	H40	1.082596
C19	C21	1.388385
C20	C22	1.391794
C21	H41	1.081925
C21	C22	1.382860
C22	H42	1.082817
C23	C25	1.386296
C23	C24	1.389406
C24	C26	1.387138
C24	H43	1.083106
C25	C27	1.388480
C25	H44	1.082746
C26	H45	1.082305
C26	C28	1.388867
C27	C28	1.387503
C27	H46	1.082382
C28	H47	1.082040

Solvation input


CPCM Dielectric	-0.03070841Eh
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	-2050.68351878	Eh
Nuclear Repulsion	2881.93747417	Eh
Electronic Energy	-4932.62099295	Eh
One Electron Energy	-8539.08848498	Eh
Two Electron Energy	3606.46749203	Eh
Potential Energy	-4095.14450817	Eh
Kinetic Energy	2044.46098939	Eh
Virial Ratio	2.00304360
Dispersion correction	-0.026539230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56772	-12.14226	-0.57455
y	-9.82083	9.24330	-0.57753
z	12.09553	-12.51918	-0.42365
μ [Debye]			2.33393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68351878	Eh
Final Single Point Energy	-2050.71005801
CPCM Dielectric	-0.03070841	Eh
Nuclear Repulsion	2881.93747417	Eh
Dispersion correction	-0.026539230	Eh

Report data

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