Cyhalothrin_CONF118_octanol

Title:	Cyhalothrin_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455851
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_CONF118_octanol
Cl	5.004897	-2.937806	0.543696
F	4.625181	-5.926418	0.345085
F	5.709615	-5.166176	-1.344667
F	3.702798	-5.904167	-1.597775
O	-1.245956	-1.341711	0.169275
O	0.551188	-0.257671	0.936966
O	-2.674116	4.226918	1.656788
N	-4.401652	-1.710984	1.074920
C	1.651395	-1.233590	-1.865905
C	2.275641	-2.037308	-0.755189
C	0.770024	-1.881669	-0.819115
C	1.886969	0.257034	-1.857430
C	1.558084	-1.805635	-3.259296
C	2.834898	-3.368042	-1.001319
C	0.070254	-1.069760	0.191868
C	3.970289	-3.843041	-0.502824
C	-2.076156	-0.523863	0.977756
C	4.498001	-5.215043	-0.780141
C	-2.257255	0.863148	0.400571
C	-3.369558	-1.210372	1.023289
C	-2.378147	1.938387	1.266094
C	-2.352429	1.046194	-0.973728
C	-2.593338	3.211067	0.753260
C	-2.544286	2.325775	-1.470621
C	-2.664806	3.414035	-0.619395
C	-3.451912	5.322439	1.380997
C	-2.892177	6.575222	1.578377
C	-4.774299	5.188078	0.975378
C	-3.667261	7.707649	1.367094
C	-5.533517	6.327941	0.757925
C	-4.985609	7.589963	0.950409
H	2.770371	-1.445827	0.006822
H	0.211428	-2.743782	-1.166088
H	1.030654	0.787794	-2.278483
H	2.080103	0.660213	-0.865915
H	2.754755	0.489677	-2.477004
H	1.298364	-2.863161	-3.275708
H	0.792077	-1.275830	-3.827929
H	2.505821	-1.683758	-3.786849
H	2.266313	-4.028170	-1.645125
H	-1.699016	-0.462658	2.004193
H	-2.307242	1.794324	2.338044
H	-2.276359	0.209772	-1.656316
H	-2.604700	2.482497	-2.539538
H	-2.809948	4.405015	-1.029896
H	-1.861354	6.662743	1.898402
H	-5.212350	4.207518	0.833528
H	-3.231780	8.686145	1.524077
H	-6.563449	6.225300	0.441023
H	-5.584918	8.474774	0.780551

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	1.727735
F2	C18	1.337297
F3	C18	1.337567
F4	C18	1.332578
O5	C15	1.344201
O5	C17	1.418361
O6	C15	1.202480
O7	C26	1.371566
O7	C23	1.361926
N8	C20	1.148258
C9	C13	1.509133
C9	C12	1.509148
C9	C11	1.514130
C9	C10	1.506431
C10	C11	1.514989
C10	C14	1.464309
C10	H32	1.084098
C11	H33	1.084278
C11	C15	1.473418
C12	H35	1.087638
C12	H36	1.091351
C12	H34	1.091910
C13	H38	1.091239
C13	H39	1.091500
C13	H37	1.089075
C14	H40	1.083302
C14	C16	1.327868
C16	C18	1.495919
C17	H41	1.095241
C17	C20	1.465011
C17	C19	1.513188
C19	C22	1.389698
C19	C21	1.385599
C21	C23	1.388892
C21	H42	1.083909
C22	H43	1.082273
C22	C24	1.386016
C23	C25	1.389419
C24	H44	1.082033
C24	C25	1.386874
C25	H45	1.082413
C26	C27	1.386264
C26	C28	1.389708
C27	C29	1.388448
C27	H46	1.082900
C28	H47	1.083286
C28	C30	1.386718
C29	H48	1.082470
C29	C31	1.387630
C30	C31	1.389227
C30	H49	1.082461
C31	H50	1.082088

Solvation input


CPCM Dielectric	-0.03412426Eh
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	-1928.18960879	Eh
Nuclear Repulsion	3006.59918362	Eh
Electronic Energy	-4934.78879241	Eh
One Electron Energy	-8619.86828749	Eh
Two Electron Energy	3685.07949508	Eh
Potential Energy	-3849.80163396	Eh
Kinetic Energy	1921.61202517	Eh
Virial Ratio	2.00342295
Dispersion correction	-0.024512950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.01945	36.70848	-0.31098
y	49.11234	-47.35212	1.76022
z	-11.68932	9.83053	-1.85880
μ [Debye]			6.55479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18960879	Eh
Final Single Point Energy	-1928.21412174
CPCM Dielectric	-0.03412426	Eh
Nuclear Repulsion	3006.59918362	Eh
Dispersion correction	-0.024512950	Eh

Report data

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