Cypermethrin_CONF16_octanol

Title:	Cypermethrin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456779
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_CONF16_octanol
Cl	-2.731379	0.049026	0.474796
Cl	-4.394885	-0.826274	-1.709540
O	1.726810	-1.686690	0.446099
O	2.491029	-2.171980	-1.592271
O	0.684690	3.147081	-0.831835
N	2.968262	-0.642674	3.315978
C	-0.408756	-3.825105	-0.091630
C	-0.948615	-2.436339	-0.252259
C	0.299018	-2.855331	-1.018341
C	0.174277	-4.202896	1.248713
C	-1.096136	-4.984222	-0.773037
C	-2.168165	-2.135484	-1.010845
C	1.608391	-2.225691	-0.775321
C	-2.979424	-1.112980	-0.770340
C	2.912057	-0.962555	0.722823
C	2.931822	0.395978	0.057333
C	2.927245	-0.798888	2.178868
C	1.756056	1.129107	-0.049275
C	4.133344	0.904117	-0.412742
C	1.798212	2.389371	-0.629493
C	4.157835	2.164299	-0.992255
C	2.997339	2.911968	-1.099418
C	-0.345098	3.189313	0.067574
C	-0.162700	3.073345	1.440380
C	-1.607133	3.430216	-0.459403
C	-1.263271	3.183484	2.279547
C	-2.692908	3.554787	0.392968
C	-2.529850	3.424287	1.765319
H	-0.765294	-1.787367	0.595283
H	0.158752	-3.066222	-2.072557
H	0.981467	-4.928704	1.131628
H	-0.601177	-4.670108	1.858412
H	0.558507	-3.356790	1.813099
H	-1.967971	-5.302617	-0.198521
H	-0.415885	-5.834738	-0.842572
H	-1.427641	-4.754101	-1.784905
H	-2.429643	-2.780811	-1.840733
H	3.804644	-1.533442	0.445624
H	0.818043	0.723558	0.309439
H	5.042012	0.321229	-0.330843
H	5.089277	2.568900	-1.365370
H	3.013929	3.894364	-1.553893
H	0.818962	2.903523	1.864205
H	-1.734111	3.523062	-1.531071
H	-1.120315	3.087793	3.348405
H	-3.674072	3.744469	-0.023017
H	-3.380423	3.512555	2.428375

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	1.721089
Cl2	C14	1.722738
O3	C15	1.416248
O3	C13	1.340303
O4	C13	1.203886
O5	C20	1.361983
O5	C23	1.367912
N6	C17	1.148523
C7	C8	1.498640
C7	C11	1.510086
C7	C9	1.516641
C7	C10	1.509693
C8	H29	1.083097
C8	C12	1.467402
C8	C9	1.522834
C9	H30	1.084214
C9	C13	1.473079
C10	H31	1.091816
C10	H33	1.087226
C10	H32	1.091489
C11	H36	1.089371
C11	H35	1.091308
C11	H34	1.091577
C12	C14	1.327214
C12	H37	1.083297
C15	C17	1.465293
C15	H38	1.095200
C15	C16	1.512904
C16	C18	1.389701
C16	C19	1.386662
C18	C20	1.388055
C18	H39	1.083058
C19	H40	1.082656
C19	C21	1.387261
C20	C22	1.389907
C21	H41	1.081897
C21	C22	1.384646
C22	H42	1.082555
C23	C25	1.388694
C23	C24	1.389717
C24	C26	1.388376
C24	H43	1.082648
C25	H44	1.083151
C25	C27	1.385988
C26	H45	1.082613
C26	C28	1.388034
C27	H46	1.082453
C27	C28	1.388152
C28	H47	1.082085

Solvation input


CPCM Dielectric	-0.03172666Eh
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	-2050.68320171	Eh
Nuclear Repulsion	2910.96855793	Eh
Electronic Energy	-4961.65175964	Eh
One Electron Energy	-8597.48379412	Eh
Two Electron Energy	3635.83203447	Eh
Potential Energy	-4095.15722022	Eh
Kinetic Energy	2044.47401851	Eh
Virial Ratio	2.00303706
Dispersion correction	-0.027330844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82881	-13.01699	-0.18818
y	-11.44798	10.35312	-1.09486
z	3.93529	-4.61308	-0.67779
μ [Debye]			3.30778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68320171	Eh
Final Single Point Energy	-2050.71053255
CPCM Dielectric	-0.03172666	Eh
Nuclear Repulsion	2910.96855793	Eh
Dispersion correction	-0.027330844	Eh

Report data

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