Cypermethrin_CONF60_octanol

Title:	Cypermethrin_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456882
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_CONF60_octanol
Cl	-4.505868	-2.896116	0.004176
Cl	-3.956030	-5.726063	0.105672
O	1.711774	-1.352860	-0.524772
O	-0.199917	-0.205609	-0.369919
O	2.015712	4.504672	0.087983
N	4.561617	-1.137754	-2.161693
C	-0.546426	-2.288989	2.018343
C	-1.495418	-2.569681	0.887281
C	-0.020623	-2.393105	0.598666
C	-0.651057	-0.947429	2.700586
C	-0.134870	-3.397600	2.955711
C	-2.092678	-3.895284	0.685428
C	0.435070	-1.200672	-0.136264
C	-3.345204	-4.128875	0.315120
C	2.317119	-0.240230	-1.170498
C	2.580305	0.896919	-0.210437
C	3.570493	-0.759283	-1.721755
C	2.163269	2.175019	-0.549704
C	3.210779	0.648747	1.002296
C	2.361817	3.215068	0.349942
C	3.412865	1.699416	1.883445
C	2.984319	2.979047	1.568737
C	0.957833	4.824463	-0.719049
C	-0.249037	4.135743	-0.688310
C	1.118331	5.936200	-1.534609
C	-1.292310	4.566877	-1.496060
C	0.062015	6.362734	-2.325766
C	-1.145402	5.678101	-2.315238
H	-2.117017	-1.727545	0.605072
H	0.548216	-3.292676	0.391098
H	0.321586	-0.627884	3.080278
H	-1.327458	-1.025680	3.553539
H	-1.036032	-0.161239	2.054255
H	-0.893449	-3.550808	3.725543
H	0.798047	-3.136037	3.458019
H	0.026726	-4.349793	2.451749
H	-1.463804	-4.763544	0.842372
H	1.708161	0.106888	-2.011920
H	1.682458	2.345833	-1.505032
H	3.541226	-0.348968	1.263215
H	3.902343	1.521455	2.831822
H	3.133535	3.796382	2.262991
H	-0.385509	3.273171	-0.047795
H	2.062647	6.466245	-1.541780
H	-2.230979	4.028347	-1.475778
H	0.189621	7.233082	-2.956528
H	-1.966064	6.009041	-2.938016

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	1.721488
Cl2	C14	1.722784
O3	C13	1.343158
O3	C15	1.421742
O4	C13	1.203309
O5	C20	1.360695
O5	C23	1.368457
N6	C17	1.148526
C7	C11	1.508992
C7	C8	1.502889
C7	C9	1.517495
C7	C10	1.508704
C8	H29	1.084076
C8	C9	1.513109
C8	C12	1.467885
C9	C13	1.472982
C9	H30	1.084385
C10	H33	1.088138
C10	H32	1.091408
C10	H31	1.091929
C11	H36	1.089386
C11	H34	1.091584
C11	H35	1.091358
C12	H37	1.083508
C12	C14	1.326844
C15	C16	1.511321
C15	C17	1.464325
C15	H38	1.095131
C16	C18	1.386564
C16	C19	1.389175
C18	H39	1.083055
C18	C20	1.389419
C19	H40	1.082917
C19	C21	1.386062
C20	C22	1.388768
C21	H41	1.081979
C21	C22	1.385694
C22	H42	1.082724
C23	C25	1.388113
C23	C24	1.389898
C24	H43	1.083012
C24	C26	1.388076
C25	H44	1.082927
C25	C27	1.386962
C26	C28	1.388328
C26	H45	1.082370
C27	H46	1.082428
C27	C28	1.388052
C28	H47	1.082063

Solvation input


CPCM Dielectric	-0.03118599Eh
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	-2050.68618373	Eh
Nuclear Repulsion	2720.59981327	Eh
Electronic Energy	-4771.28599700	Eh
One Electron Energy	-8216.42425541	Eh
Two Electron Energy	3445.13825841	Eh
Potential Energy	-4095.15831970	Eh
Kinetic Energy	2044.47213597	Eh
Virial Ratio	2.00303944
Dispersion correction	-0.023979509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62075	-18.07933	-0.45859
y	22.92485	-22.79175	0.13310
z	13.00137	-11.58295	1.41842
μ [Debye]			3.80417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68618373	Eh
Final Single Point Energy	-2050.71016324
CPCM Dielectric	-0.03118599	Eh
Nuclear Repulsion	2720.59981327	Eh
Dispersion correction	-0.023979509	Eh

Report data

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