Cyhalothrin_CONF157_octanol

Title:	Cyhalothrin_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455880
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_CONF157_octanol
Cl	1.891447	-2.617509	-3.313059
F	4.723140	-3.609850	-3.255253
F	5.314827	-2.536982	-1.487222
F	4.666462	-1.464310	-3.234292
O	-1.162712	-1.248878	0.131908
O	-0.452358	-0.210122	1.975360
O	-2.613826	4.434605	0.698923
N	-3.998542	-1.576510	-1.525392
C	0.933696	-3.371932	1.062713
C	1.291814	-2.671158	-0.222361
C	0.940820	-1.861222	1.014013
C	-0.367444	-4.136218	1.099113
C	2.008775	-4.010778	1.907965
C	2.666097	-2.617011	-0.725550
C	-0.274727	-1.027220	1.109153
C	3.022712	-2.596135	-2.005708
C	-2.330721	-0.436852	0.131181
C	4.437578	-2.551268	-2.488942
C	-2.032983	0.970973	-0.328447
C	-3.252380	-1.093147	-0.798644
C	-2.477831	2.040913	0.431525
C	-1.308279	1.177917	-1.496656
C	-2.177567	3.334791	0.022154
C	-1.025329	2.473907	-1.895340
C	-1.449501	3.555475	-1.137705
C	-2.644020	4.449929	2.067533
C	-3.699532	5.127519	2.661760
C	-1.642601	3.876716	2.842188
C	-3.749920	5.235816	4.043830
C	-1.713546	3.983353	4.223907
C	-2.762148	4.660725	4.831273
H	0.521113	-2.710554	-0.982163
H	1.770931	-1.401744	1.538853
H	-0.184590	-5.180561	0.840320
H	-0.796267	-4.117440	2.102899
H	-1.115458	-3.759064	0.405014
H	2.916697	-3.412884	1.976163
H	1.642345	-4.157361	2.925426
H	2.278120	-4.990331	1.509256
H	3.461698	-2.586836	0.009528
H	-2.807150	-0.427335	1.116950
H	-3.047493	1.861324	1.335348
H	-0.963227	0.341592	-2.092194
H	-0.459768	2.647355	-2.801154
H	-1.220309	4.567975	-1.445203
H	-4.470587	5.571176	2.044116
H	-0.812114	3.354271	2.383973
H	-4.572368	5.767691	4.504440
H	-0.934584	3.535666	4.827632
H	-2.807162	4.742024	5.909295

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	1.728984
F2	C18	1.337675
F3	C18	1.331620
F4	C18	1.337689
O5	C17	1.422544
O5	C15	1.338902
O6	C15	1.203959
O7	C23	1.363059
O7	C26	1.369029
N8	C20	1.148286
C9	C12	1.509445
C9	C10	1.506900
C9	C13	1.509427
C9	C11	1.511512
C10	C14	1.464508
C10	H32	1.082973
C10	C11	1.519149
C11	C15	1.477215
C11	H33	1.084279
C12	H35	1.091709
C12	H34	1.091358
C12	H36	1.087908
C13	H37	1.089243
C13	H39	1.091348
C13	H38	1.091322
C14	H40	1.083619
C14	C16	1.329065
C16	C18	1.495785
C17	H41	1.094904
C17	C20	1.464498
C17	C19	1.510588
C19	C22	1.390228
C19	C21	1.385720
C21	C23	1.389915
C21	H42	1.083357
C22	C24	1.385135
C22	H43	1.083128
C23	C25	1.387103
C24	C25	1.386983
C24	H44	1.081870
C25	H45	1.082700
C26	C28	1.389785
C26	C27	1.387926
C27	H46	1.082978
C27	C29	1.387222
C28	C30	1.387643
C28	H47	1.082875
C29	H48	1.082346
C29	C31	1.387980
C30	H49	1.082446
C30	C31	1.388270
C31	H50	1.082020

Solvation input


CPCM Dielectric	-0.03397835Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18770009	Eh
Nuclear Repulsion	3117.39357602	Eh
Electronic Energy	-5045.58127611	Eh
One Electron Energy	-8841.39921207	Eh
Two Electron Energy	3795.81793596	Eh
Potential Energy	-3849.79329600	Eh
Kinetic Energy	1921.60559591	Eh
Virial Ratio	2.00342531
Dispersion correction	-0.025281312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.11745	27.76261	0.64516
y	11.42579	-11.70709	-0.28129
z	37.06166	-34.96134	2.10032
μ [Debye]			5.63036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18770009	Eh
Final Single Point Energy	-1928.2129814
CPCM Dielectric	-0.03397835	Eh
Nuclear Repulsion	3117.39357602	Eh
Dispersion correction	-0.025281312	Eh

Report data

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