Cyhalothrin_CONF230_octanol

Title:	Cyhalothrin_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455918
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_CONF230_octanol
Cl	3.387702	-4.696309	0.820281
F	4.412779	-4.205410	-2.891449
F	3.817217	-5.995669	-1.854454
F	5.576442	-4.934023	-1.233134
O	-1.196722	-0.615973	-0.913979
O	-0.474894	-1.300219	1.094896
O	-3.074091	3.583774	2.133344
N	-4.069506	-1.860987	-2.006556
C	2.298961	-0.475385	-0.086912
C	2.141041	-1.970823	-0.138203
C	1.063675	-1.074890	-0.724599
C	2.229031	0.186821	1.267484
C	3.259565	0.213755	-1.026428
C	2.937049	-2.798167	-1.046705
C	-0.248586	-1.026545	-0.054660
C	3.505746	-3.958535	-0.738709
C	-2.528960	-0.467877	-0.422627
C	4.328511	-4.771233	-1.687722
C	-2.897452	0.992513	-0.380518
C	-3.388563	-1.240363	-1.321378
C	-2.828443	1.655630	0.836290
C	-3.234097	1.682002	-1.540167
C	-3.116161	3.014153	0.898050
C	-3.523532	3.034472	-1.462982
C	-3.472519	3.708720	-0.251481
C	-2.871680	4.934715	2.265074
C	-3.775521	5.650120	3.035212
C	-1.766244	5.557859	1.699168
C	-3.567126	7.006767	3.245071
C	-1.577457	6.916202	1.906086
C	-2.473649	7.645386	2.677609
H	1.881697	-2.427108	0.810140
H	1.024427	-1.005947	-1.805879
H	1.650800	-0.375857	1.996241
H	3.238844	0.298048	1.667141
H	1.795359	1.186426	1.187042
H	3.019011	1.276469	-1.089869
H	4.282769	0.128369	-0.655618
H	3.234747	-0.183966	-2.040238
H	3.074950	-2.433113	-2.057574
H	-2.629095	-0.909394	0.572868
H	-2.557730	1.121812	1.740054
H	-3.282954	1.173621	-2.495231
H	-3.801883	3.576532	-2.357103
H	-3.718833	4.761965	-0.214571
H	-4.630666	5.148558	3.471074
H	-1.057290	4.992786	1.105860
H	-4.269901	7.565036	3.850516
H	-0.718175	7.404998	1.464795
H	-2.316930	8.703956	2.838575

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	1.728784
F2	C18	1.332747
F3	C18	1.337335
F4	C18	1.338089
O5	C17	1.427661
O5	C15	1.343860
O6	C15	1.203159
O7	C26	1.372357
O7	C23	1.360952
N8	C20	1.148184
C9	C12	1.509237
C9	C13	1.510088
C9	C10	1.504628
C9	C11	1.513929
C10	H32	1.083886
C10	C11	1.518971
C10	C14	1.464071
C11	C15	1.474172
C11	H33	1.084186
C12	H36	1.092590
C12	H35	1.091705
C12	H34	1.087219
C13	H39	1.089316
C13	H38	1.091667
C13	H37	1.091445
C14	C16	1.328432
C14	H40	1.083576
C16	C18	1.496010
C17	H41	1.093606
C17	C19	1.506751
C17	C20	1.464037
C19	C21	1.387483
C19	C22	1.390507
C21	H42	1.083991
C21	C23	1.390029
C22	H43	1.083045
C22	C24	1.385246
C23	C25	1.389545
C24	H44	1.082017
C24	C25	1.387425
C25	H45	1.082293
C26	C28	1.389441
C26	C27	1.386306
C27	C29	1.388510
C27	H46	1.082965
C28	H47	1.083484
C28	C30	1.386922
C29	C31	1.387638
C29	H48	1.082645
C30	C31	1.389287
C30	H49	1.082601
C31	H50	1.082147

Solvation input


CPCM Dielectric	-0.03206250Eh
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	-1928.18978709	Eh
Nuclear Repulsion	3004.39766579	Eh
Electronic Energy	-4932.58745287	Eh
One Electron Energy	-8615.33583670	Eh
Two Electron Energy	3682.74838383	Eh
Potential Energy	-3849.78273241	Eh
Kinetic Energy	1921.59294532	Eh
Virial Ratio	2.00343301
Dispersion correction	-0.023460385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14111	23.79971	0.65860
y	57.86302	-54.29171	3.57131
z	11.47011	-11.42725	0.04286
μ [Debye]			9.23126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18978709	Eh
Final Single Point Energy	-1928.21324747
CPCM Dielectric	-0.0320625	Eh
Nuclear Repulsion	3004.39766579	Eh
Dispersion correction	-0.023460385	Eh

Report data

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