Cyhalothrin_CONF166_octanol

Title:	Cyhalothrin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455886
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_CONF166_octanol
Cl	1.841000	-2.663385	-3.277337
F	4.637154	-1.566327	-3.225876
F	4.659107	-3.713478	-3.229741
F	5.278557	-2.636783	-1.473643
O	-1.175248	-1.261411	0.159553
O	-0.446385	-0.197200	1.981171
O	-2.605673	4.449750	0.599904
N	-4.003201	-1.560846	-1.513735
C	0.906266	-3.389658	1.112546
C	1.262865	-2.710044	-0.183366
C	0.925465	-1.879949	1.043451
C	-0.399852	-4.144088	1.165221
C	1.981600	-4.024522	1.960713
C	2.634124	-2.675896	-0.695580
C	-0.280527	-1.031061	1.128789
C	2.982315	-2.661177	-1.978089
C	-2.328855	-0.429882	0.142266
C	4.394867	-2.643766	-2.470729
C	-2.006872	0.965918	-0.337768
C	-3.256722	-1.082504	-0.783930
C	-2.466164	2.054102	0.386317
C	-1.252461	1.144428	-1.492024
C	-2.152543	3.337458	-0.045333
C	-0.954977	2.430228	-1.912395
C	-1.395432	3.530419	-1.191038
C	-2.621263	4.498607	1.968069
C	-3.685751	5.163358	2.560368
C	-1.597253	3.966064	2.742268
C	-3.722689	5.298992	3.940645
C	-1.654096	4.100491	4.122133
C	-2.712084	4.764827	4.727862
H	0.487293	-2.752775	-0.938061
H	1.761960	-1.420523	1.558099
H	-1.149485	-3.768459	0.471881
H	-0.225878	-5.192071	0.915255
H	-0.822373	-4.112517	2.171254
H	2.241793	-5.011511	1.574373
H	2.894161	-3.432264	2.015388
H	1.620268	-4.153659	2.982400
H	3.435379	-2.657558	0.033592
H	-2.808968	-0.397215	1.125699
H	-3.058603	1.898148	1.280022
H	-0.895153	0.294172	-2.059990
H	-0.365206	2.581506	-2.806714
H	-1.154899	4.535002	-1.515285
H	-4.474887	5.574957	1.943370
H	-0.760120	3.454165	2.284060
H	-4.552922	5.819694	4.400151
H	-0.857141	3.684944	4.725348
H	-2.746894	4.867355	5.804435

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	1.729350
F2	C18	1.337843
F3	C18	1.337986
F4	C18	1.332343
O5	C17	1.422163
O5	C15	1.339031
O6	C15	1.203905
O7	C23	1.363397
O7	C26	1.369126
N8	C20	1.148328
C9	C12	1.509266
C9	C10	1.506129
C9	C13	1.509564
C9	C11	1.511411
C10	C14	1.464200
C10	H32	1.083006
C10	C11	1.519203
C11	C15	1.477264
C11	H33	1.084278
C12	H36	1.091615
C12	H35	1.091338
C12	H34	1.088011
C13	H38	1.089278
C13	H37	1.091378
C13	H39	1.091367
C14	H40	1.083530
C14	C16	1.329016
C16	C18	1.496095
C17	H41	1.094859
C17	C20	1.464477
C17	C19	1.510749
C19	C22	1.390435
C19	C21	1.385421
C21	C23	1.389850
C21	H42	1.083519
C22	C24	1.385096
C22	H43	1.083139
C23	C25	1.386756
C24	C25	1.387363
C24	H44	1.081906
C25	H45	1.082672
C26	C28	1.389814
C26	C27	1.387749
C27	H46	1.082975
C27	C29	1.387417
C28	C30	1.387562
C28	H47	1.082953
C29	H48	1.082388
C29	C31	1.387936
C30	H49	1.082444
C30	C31	1.388376
C31	H50	1.082004

Solvation input


CPCM Dielectric	-0.03411405Eh
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	-1928.18763924	Eh
Nuclear Repulsion	3118.97509354	Eh
Electronic Energy	-5047.16273277	Eh
One Electron Energy	-8844.56543782	Eh
Two Electron Energy	3797.40270505	Eh
Potential Energy	-3849.79184637	Eh
Kinetic Energy	1921.60420713	Eh
Virial Ratio	2.00342601
Dispersion correction	-0.025324983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.72160	27.38716	0.66555
y	12.10983	-12.39062	-0.28078
z	36.96065	-34.84576	2.11489
μ [Debye]			5.68054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18763924	Eh
Final Single Point Energy	-1928.21296422
CPCM Dielectric	-0.03411405	Eh
Nuclear Repulsion	3118.97509354	Eh
Dispersion correction	-0.025324983	Eh

Report data

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