Cypermethrin_CONF78_octanol

Title:	Cypermethrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456896
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_CONF78_octanol
Cl	-1.476064	-5.885726	-1.249487
Cl	-2.802223	-6.627499	1.202578
O	1.326366	-0.685665	1.494960
O	1.387545	-1.673634	-0.506801
O	-0.211797	3.666559	-0.447595
N	3.420798	0.994426	3.411890
C	-1.738968	-1.666599	0.092570
C	-1.169313	-3.057557	0.099488
C	-0.509803	-1.978729	0.928209
C	-1.615520	-0.862990	-1.178069
C	-3.002975	-1.368014	0.860847
C	-1.838193	-4.163803	0.795652
C	0.812872	-1.468552	0.529755
C	-2.005293	-5.387640	0.311059
C	2.521739	0.006929	1.166888
C	2.282211	1.125614	0.177183
C	3.013444	0.547463	2.435601
C	1.161851	1.934733	0.316143
C	3.186922	1.345112	-0.850468
C	0.941789	2.956095	-0.595242
C	2.960122	2.380685	-1.746403
C	1.838558	3.186057	-1.633322
C	-0.241356	5.007090	-0.725947
C	0.761369	5.868936	-0.299047
C	-1.353475	5.490214	-1.399993
C	0.645195	7.225471	-0.564977
C	-1.461622	6.851274	-1.647968
C	-0.462584	7.723245	-1.238537
H	-0.634102	-3.327893	-0.803823
H	-0.681769	-2.003349	1.998694
H	-1.535784	0.203521	-0.957181
H	-2.509417	-1.007011	-1.787449
H	-0.760192	-1.145297	-1.788410
H	-3.083395	-0.296257	1.050128
H	-3.048565	-1.872349	1.825076
H	-3.879367	-1.669291	0.283761
H	-2.225707	-3.976426	1.790114
H	3.286647	-0.677896	0.785723
H	0.450745	1.779092	1.118985
H	4.057304	0.710541	-0.958351
H	3.656503	2.554175	-2.556036
H	1.665460	3.975731	-2.353277
H	1.622962	5.494050	0.239640
H	-2.129340	4.806559	-1.721566
H	1.426796	7.897201	-0.234206
H	-2.331466	7.227300	-2.171124
H	-0.546941	8.783071	-1.439443

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	1.721475
Cl2	C14	1.722543
O3	C15	1.419942
O3	C13	1.344697
O4	C13	1.202812
O5	C20	1.362835
O5	C23	1.369444
N6	C17	1.148413
C7	C10	1.508493
C7	C11	1.509012
C7	C8	1.503103
C7	C9	1.518738
C8	C12	1.468273
C8	H29	1.084206
C8	C9	1.511821
C9	H30	1.084489
C9	C13	1.472588
C10	H31	1.092060
C10	H33	1.088025
C10	H32	1.091393
C11	H34	1.091310
C11	H35	1.089114
C11	H36	1.091723
C12	H37	1.083620
C12	C14	1.326850
C15	H38	1.095151
C15	C17	1.464098
C15	C16	1.512728
C16	C18	1.388953
C16	C19	1.386632
C18	C20	1.386445
C18	H39	1.083721
C19	H40	1.082536
C19	C21	1.388002
C20	C22	1.390930
C21	C22	1.385394
C21	H41	1.081920
C22	H42	1.082536
C23	C24	1.389417
C23	C25	1.387283
C24	H43	1.083082
C24	C26	1.387228
C25	H44	1.082940
C25	C27	1.387686
C26	C28	1.388754
C26	H45	1.082373
C27	C28	1.387820
C27	H46	1.082458
C28	H47	1.081994

Solvation input


CPCM Dielectric	-0.03153409Eh
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	-2050.68654833	Eh
Nuclear Repulsion	2695.11149426	Eh
Electronic Energy	-4745.79804259	Eh
One Electron Energy	-8165.57725634	Eh
Two Electron Energy	3419.77921376	Eh
Potential Energy	-4095.16053187	Eh
Kinetic Energy	2044.47398354	Eh
Virial Ratio	2.00303871
Dispersion correction	-0.023982664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43769	-0.35170	-0.78939
y	42.59368	-41.37756	1.21612
z	-7.00447	5.93600	-1.06847
μ [Debye]			4.57787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68654833	Eh
Final Single Point Energy	-2050.71053099
CPCM Dielectric	-0.03153409	Eh
Nuclear Repulsion	2695.11149426	Eh
Dispersion correction	-0.023982664	Eh

Report data

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