Cypermethrin_CONF114_octanol

Title:	Cypermethrin_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456757
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_CONF114_octanol
Cl	-4.420923	-3.785603	0.470979
Cl	-3.402845	-6.473871	0.230478
O	1.281477	-1.157476	-0.697674
O	-0.708348	-0.341437	-0.089079
O	1.306007	4.640224	0.564411
N	3.660402	-0.386063	-2.832682
C	-0.366443	-2.650035	2.058421
C	-1.417319	-3.006439	1.046653
C	-0.051831	-2.550007	0.576494
C	-0.583282	-1.403050	2.879428
C	0.364444	-3.733829	2.812818
C	-1.810486	-4.396622	0.786906
C	0.089302	-1.242175	-0.083664
C	-3.043530	-4.816325	0.533010
C	1.605737	0.091997	-1.290512
C	1.981882	1.136398	-0.263829
C	2.753313	-0.190545	-2.156170
C	1.437700	2.408799	-0.358085
C	2.878026	0.816980	0.749488
C	1.821364	3.380170	0.559716
C	3.231125	1.789920	1.670671
C	2.716481	3.073350	1.575632
C	0.946815	5.272562	-0.595365
C	1.723363	5.218938	-1.746644
C	-0.206665	6.043414	-0.554077
C	1.324053	5.937460	-2.865024
C	-0.585666	6.766677	-1.675697
C	0.171951	6.711932	-2.837393
H	-2.204288	-2.268551	0.938376
H	0.615751	-3.317864	0.201975
H	-1.088668	-1.664732	3.810677
H	-1.194815	-0.655992	2.378391
H	0.370424	-0.940505	3.141520
H	1.298046	-3.340242	3.218520
H	0.619406	-4.593377	2.194133
H	-0.236423	-4.089970	3.651667
H	-1.032963	-5.151363	0.789216
H	0.791875	0.453426	-1.927924
H	0.721685	2.631820	-1.139781
H	3.303613	-0.175957	0.822781
H	3.927266	1.553426	2.464451
H	3.003036	3.836328	2.288424
H	2.632688	4.631743	-1.778788
H	-0.796734	6.082098	0.353155
H	1.926897	5.894247	-3.762995
H	-1.483320	7.370389	-1.638314
H	-0.130062	7.271761	-3.712750

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	1.721467
Cl2	C14	1.722815
O3	C15	1.420487
O3	C13	1.343675
O4	C13	1.203164
O5	C23	1.368923
O5	C20	1.361378
N6	C17	1.148349
C7	C11	1.509278
C7	C8	1.501679
C7	C9	1.518254
C7	C10	1.508656
C8	H29	1.084215
C8	C9	1.514575
C8	C12	1.467875
C9	H30	1.084221
C9	C13	1.471785
C10	H31	1.091383
C10	H33	1.091877
C10	H32	1.087707
C11	H36	1.091579
C11	H34	1.091383
C11	H35	1.089311
C12	H37	1.083596
C12	C14	1.327031
C15	C16	1.512064
C15	C17	1.464966
C15	H38	1.095124
C16	C19	1.389933
C16	C18	1.387091
C18	C20	1.390366
C18	H39	1.083266
C19	C21	1.385593
C19	H40	1.082783
C20	C22	1.388329
C21	C22	1.386032
C21	H41	1.081956
C22	H42	1.082738
C23	C24	1.389729
C23	C25	1.387960
C24	H43	1.082914
C24	C26	1.387983
C25	C27	1.387365
C25	H44	1.082935
C26	H45	1.082423
C26	C28	1.388492
C27	H46	1.082427
C27	C28	1.387991
C28	H47	1.082068

Solvation input


CPCM Dielectric	-0.03169348Eh
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	-2050.68667781	Eh
Nuclear Repulsion	2681.06437330	Eh
Electronic Energy	-4731.75105111	Eh
One Electron Energy	-8137.45507098	Eh
Two Electron Energy	3405.70401987	Eh
Potential Energy	-4095.15259183	Eh
Kinetic Energy	2044.46591402	Eh
Virial Ratio	2.00304273
Dispersion correction	-0.023397925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09146	-20.84923	0.24223
y	26.83561	-26.66066	0.17495
z	10.42978	-9.12964	1.30014
μ [Debye]			3.39085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68667781	Eh
Final Single Point Energy	-2050.71007574
CPCM Dielectric	-0.03169348	Eh
Nuclear Repulsion	2681.0643733	Eh
Dispersion correction	-0.023397925	Eh

Report data

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