Cyhalothrin_CONF39_octanol

Title:	Cyhalothrin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455963
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_CONF39_octanol
Cl	2.696131	-4.701397	0.241308
F	5.603000	-4.087991	-0.220711
F	5.282204	-2.499582	-1.635608
F	4.586337	-4.487566	-2.070576
O	-1.258751	0.020644	-1.420897
O	-1.395879	-1.776578	-0.099281
O	-3.482842	3.571845	1.679413
N	-3.161267	1.404386	-3.735619
C	1.300834	-0.493147	0.959549
C	1.551813	-1.771350	0.203640
C	0.709615	-0.677022	-0.421735
C	0.422140	-0.571402	2.184066
C	2.385890	0.547642	1.084597
C	2.848344	-2.082723	-0.402465
C	-0.735703	-0.906047	-0.602857
C	3.412315	-3.285269	-0.444820
C	-2.671160	-0.011497	-1.595769
C	4.726047	-3.582563	-1.095709
C	-3.400242	0.554802	-0.400744
C	-2.928073	0.788561	-2.794834
C	-3.061924	1.822024	0.064021
C	-4.384976	-0.193787	0.223640
C	-3.719791	2.330696	1.174687
C	-5.046350	0.337292	1.323084
C	-4.714765	1.590186	1.806309
C	-2.278114	4.193247	1.473666
C	-2.299850	5.482436	0.964093
C	-1.079609	3.583666	1.824492
C	-1.105803	6.173078	0.808589
C	0.106839	4.280739	1.652252
C	0.100167	5.574500	1.145594
H	0.988755	-2.622471	0.568884
H	1.175938	-0.084430	-1.201027
H	-0.280035	-1.402118	2.162873
H	1.044284	-0.693541	3.071941
H	-0.148383	0.351366	2.308144
H	2.963919	0.680875	0.170921
H	1.944239	1.515176	1.332753
H	3.077689	0.283786	1.886564
H	3.386395	-1.265706	-0.868857
H	-3.021520	-1.027688	-1.803707
H	-2.301370	2.403789	-0.443657
H	-4.634893	-1.181552	-0.142010
H	-5.817724	-0.237730	1.818033
H	-5.223452	2.001260	2.669363
H	-3.243752	5.943266	0.699720
H	-1.068661	2.579181	2.231715
H	-1.122358	7.182089	0.416665
H	1.042594	3.808846	1.924599
H	1.029713	6.113661	1.018805

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	1.728904
F2	C18	1.337956
F3	C18	1.331784
F4	C18	1.337503
O5	C17	1.423556
O5	C15	1.342209
O6	C15	1.203015
O7	C23	1.360641
O7	C26	1.371073
N8	C20	1.148345
C9	C12	1.509195
C9	C13	1.508716
C9	C10	1.506052
C9	C11	1.513703
C10	C14	1.464687
C10	H32	1.083902
C10	C11	1.515897
C11	H33	1.084398
C11	C15	1.474517
C12	H34	1.087928
C12	H36	1.091967
C12	H35	1.091010
C13	H37	1.089345
C13	H38	1.092135
C13	H39	1.091493
C14	H40	1.083761
C14	C16	1.328900
C16	C18	1.495972
C17	C19	1.510079
C17	C20	1.464191
C17	H41	1.094822
C19	C22	1.385620
C19	C21	1.391516
C21	C23	1.387485
C21	H42	1.083803
C22	H43	1.082515
C22	C24	1.388610
C23	C25	1.391860
C24	C25	1.383184
C24	H44	1.081962
C25	H45	1.082870
C26	C28	1.389634
C26	C27	1.386415
C27	C29	1.388134
C27	H46	1.083147
C28	H47	1.083947
C28	C30	1.386808
C29	H48	1.082581
C29	C31	1.387887
C30	C31	1.389448
C30	H49	1.082817
C31	H50	1.082047

Solvation input


CPCM Dielectric	-0.03454492Eh
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	-1928.18950967	Eh
Nuclear Repulsion	3139.12468307	Eh
Electronic Energy	-5067.31419274	Eh
One Electron Energy	-8884.49659100	Eh
Two Electron Energy	3817.18239826	Eh
Potential Energy	-3849.78948000	Eh
Kinetic Energy	1921.59997032	Eh
Virial Ratio	2.00342919
Dispersion correction	-0.026488053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58381	27.84586	0.26205
y	40.04063	-38.94746	1.09317
z	19.65425	-17.99645	1.65780
μ [Debye]			5.09120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18950967	Eh
Final Single Point Energy	-1928.21599773
CPCM Dielectric	-0.03454492	Eh
Nuclear Repulsion	3139.12468307	Eh
Dispersion correction	-0.026488053	Eh

Report data

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