Cyhalothrin_CONF26_water

Title:	Cyhalothrin_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456033
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF26_water
Cl	3.115189	-4.322754	0.178692
F	5.801627	-3.344951	-0.675212
F	5.101149	-1.855488	-2.062094
F	4.660923	-3.936755	-2.396030
O	-1.548624	-0.249554	-1.329727
O	-1.475898	-1.727644	0.349005
O	-3.306287	3.838893	1.136000
N	-3.625666	0.299184	-3.830667
C	1.267944	-0.306663	0.903184
C	1.546828	-1.584432	0.160104
C	0.520162	-0.604868	-0.377599
C	0.587994	-0.432351	2.244355
C	2.242936	0.844035	0.838410
C	2.779822	-1.760420	-0.605782
C	-0.909043	-0.951731	-0.376076
C	3.512795	-2.865740	-0.660105
C	-2.957615	-0.369293	-1.394100
C	4.772038	-2.993552	-1.453057
C	-3.667707	0.551642	-0.425341
C	-3.313611	-0.003018	-2.765900
C	-3.092185	1.758380	-0.051267
C	-4.934990	0.201538	0.021148
C	-3.801905	2.610433	0.784417
C	-5.634157	1.071584	0.843277
C	-5.070513	2.276632	1.234415
C	-2.013644	3.940615	1.592276
C	-1.478390	3.022739	2.487117
C	-1.275412	5.037616	1.171674
C	-0.188904	3.217047	2.962447
C	0.011305	5.220264	1.659138
C	0.560975	4.311686	2.553261
H	1.139603	-2.474515	0.625501
H	0.833712	-0.016884	-1.232276
H	1.343848	-0.407225	3.030737
H	-0.093766	0.401379	2.415088
H	0.030099	-1.358042	2.360929
H	2.656736	1.001521	-0.156504
H	1.741462	1.767872	1.132090
H	3.072356	0.682751	1.528543
H	3.126388	-0.908538	-1.178522
H	-3.283116	-1.403127	-1.238168
H	-2.112197	2.045316	-0.412431
H	-5.374042	-0.741981	-0.277072
H	-6.622120	0.805714	1.193836
H	-5.610893	2.955548	1.881288
H	-2.056782	2.170471	2.821707
H	-1.705545	5.743286	0.472403
H	0.228557	2.505747	3.663035
H	0.586472	6.075790	1.330246
H	1.564606	4.455134	2.930430

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	C16	1.727588
F2	C18	1.337377
F3	C18	1.332077
F4	C18	1.338348
O5	C15	1.345945
O5	C17	1.415534
O6	C15	1.203789
O7	C23	1.370533
O7	C26	1.374577
N8	C20	1.149971
C9	C12	1.508930
C9	C13	1.509606
C9	C10	1.504207
C9	C11	1.512782
C10	C14	1.462131
C10	H32	1.083824
C10	C11	1.517469
C11	H33	1.083749
C11	C15	1.470695
C12	H34	1.091029
C12	H36	1.087079
C12	H35	1.090437
C13	H38	1.091421
C13	H37	1.088984
C13	H39	1.090978
C14	C16	1.327378
C14	H40	1.083440
C16	C18	1.493587
C17	H41	1.095024
C17	C20	1.463805
C17	C19	1.513554
C19	C22	1.388500
C19	C21	1.388299
C21	H42	1.083120
C21	C23	1.388548
C22	C24	1.386258
C22	H43	1.082557
C23	C25	1.386826
C24	C25	1.386659
C24	H44	1.081503
C25	H45	1.082304
C26	C27	1.389149
C26	C28	1.387553
C27	C29	1.387973
C27	H46	1.082981
C28	C30	1.388028
C28	H47	1.082573
C29	C31	1.388519
C29	H48	1.082148
C30	H49	1.082087
C30	C31	1.388203
C31	H50	1.081716

Solvation input


CPCM Dielectric	-0.03964132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17507104	Eh
Nuclear Repulsion	3157.99249437	Eh
Electronic Energy	-5086.16756541	Eh
One Electron Energy	-8922.00443995	Eh
Two Electron Energy	3835.83687454	Eh
Potential Energy	-3849.78482633	Eh
Kinetic Energy	1921.60975529	Eh
Virial Ratio	2.00341657
Dispersion correction	-0.027328544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.50008	28.64191	0.14183
y	36.24339	-35.07401	1.16937
z	23.63905	-21.68866	1.95039
μ [Debye]			5.79149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17507104	Eh
Final Single Point Energy	-1928.20239959
CPCM Dielectric	-0.03964132	Eh
Nuclear Repulsion	3157.99249437	Eh
Dispersion correction	-0.027328544	Eh

Report data

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