Cyhalothrin_CONF182_octanol

Title:	Cyhalothrin_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455895
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_CONF182_octanol
Cl	1.626128	-0.459117	-1.288361
F	3.783711	0.606219	0.463988
F	4.700848	-0.407689	-1.188077
F	4.811289	-1.258834	0.784066
O	-1.816861	-1.383327	0.213266
O	-1.705530	-3.163839	-1.124142
O	-1.687224	3.654102	0.907075
N	-2.389700	-0.483850	-3.033551
C	0.539378	-4.203907	0.800692
C	1.196672	-3.257619	-0.140542
C	-0.061157	-2.825687	0.600783
C	-0.123522	-5.437166	0.238048
C	1.155309	-4.425566	2.161387
C	2.460235	-2.552767	0.158077
C	-1.261353	-2.534264	-0.198852
C	2.738053	-1.342279	-0.307974
C	-2.932482	-0.879498	-0.502910
C	4.014796	-0.602005	-0.057832
C	-3.284847	0.456903	0.101821
C	-2.605993	-0.692030	-1.924596
C	-2.288702	1.422137	0.213257
C	-4.577735	0.715443	0.523715
C	-2.603255	2.661473	0.747539
C	-4.874524	1.959790	1.068435
C	-3.898776	2.933066	1.180726
C	-0.519275	3.616800	0.182833
C	-0.542997	3.708777	-1.202868
C	0.679294	3.532399	0.872518
C	0.656011	3.710603	-1.900080
C	1.873610	3.545257	0.163038
C	1.866028	3.629787	-1.221922
H	1.041013	-3.464242	-1.196934
H	0.100404	-2.133987	1.419459
H	-0.994028	-5.720680	0.831867
H	-0.442063	-5.321507	-0.794758
H	0.580989	-6.270229	0.270651
H	1.946911	-5.175477	2.107616
H	1.582503	-3.516473	2.586487
H	0.402697	-4.790256	2.862441
H	3.199456	-3.053967	0.773078
H	-3.782647	-1.565910	-0.441860
H	-1.280454	1.201587	-0.116228
H	-5.346465	-0.041026	0.431846
H	-5.880440	2.174053	1.404326
H	-4.132620	3.903248	1.601020
H	-1.485468	3.778594	-1.732538
H	0.678263	3.461339	1.953080
H	0.642306	3.780707	-2.980185
H	2.811760	3.488556	0.699633
H	2.797942	3.634827	-1.772202

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	1.725547
F2	C18	1.336227
F3	C18	1.336368
F4	C18	1.332148
O5	C15	1.342791
O5	C17	1.418225
O6	C15	1.204084
O7	C23	1.360102
O7	C26	1.374781
N8	C20	1.148870
C9	C13	1.509965
C9	C10	1.487756
C9	C11	1.516607
C9	C12	1.508951
C10	C14	1.477356
C10	H32	1.087606
C10	C11	1.522584
C11	H33	1.083873
C11	C15	1.471331
C12	H34	1.091230
C12	H35	1.086984
C12	H36	1.091509
C13	H38	1.090713
C13	H37	1.091738
C13	H39	1.091284
C14	C16	1.326525
C14	H40	1.084378
C16	C18	1.496880
C17	C19	1.508585
C17	C20	1.470690
C17	H41	1.094381
C19	C21	1.391546
C19	C22	1.384340
C21	C23	1.385769
C21	H42	1.083405
C22	C24	1.390397
C22	H43	1.082419
C23	C25	1.392763
C24	H44	1.081942
C24	C25	1.382736
C25	H45	1.082859
C26	C27	1.388953
C26	C28	1.385408
C27	H46	1.083363
C27	C29	1.386985
C28	C30	1.389215
C28	H47	1.082896
C29	H48	1.082464
C29	C31	1.389450
C30	H49	1.082254
C30	C31	1.387558
C31	H50	1.082265

Solvation input


CPCM Dielectric	-0.03451472Eh
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	-1928.18583860	Eh
Nuclear Repulsion	3311.18501853	Eh
Electronic Energy	-5239.37085712	Eh
One Electron Energy	-9230.35588447	Eh
Two Electron Energy	3990.98502735	Eh
Potential Energy	-3849.79965815	Eh
Kinetic Energy	1921.61381956	Eh
Virial Ratio	2.00342005
Dispersion correction	-0.027985136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81332	22.60021	-0.21311
y	-11.99542	10.80324	-1.19218
z	10.92265	-8.42719	2.49546
μ [Debye]			7.05046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1858386	Eh
Final Single Point Energy	-1928.21382373
CPCM Dielectric	-0.03451472	Eh
Nuclear Repulsion	3311.18501853	Eh
Dispersion correction	-0.027985136	Eh

Report data

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