Cyhalothrin_CONF123_octanol

Title:	Cyhalothrin_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455856
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_CONF123_octanol
Cl	4.754481	-2.996193	1.038336
F	4.002746	-5.679592	-1.663959
F	4.497408	-5.933360	0.414086
F	5.892504	-4.975175	-0.906732
O	-1.259355	-1.292438	-0.187250
O	0.429320	-0.307743	0.895782
O	-2.780058	4.100506	1.742806
N	-4.479455	-1.769901	0.291797
C	1.865269	-1.045750	-1.820668
C	2.354225	-1.928576	-0.703566
C	0.866753	-1.777807	-0.949791
C	2.067750	0.442187	-1.668738
C	1.960162	-1.509090	-3.254080
C	2.968783	-3.229211	-0.972936
C	0.043447	-1.045775	0.028387
C	3.983519	-3.764265	-0.304436
C	-2.183657	-0.562757	0.603589
C	4.590816	-5.092938	-0.621762
C	-2.302434	0.880993	0.167592
C	-3.463536	-1.249501	0.417711
C	-2.494775	1.858699	1.130799
C	-2.255433	1.215230	-1.180348
C	-2.634754	3.185057	0.744296
C	-2.378838	2.545854	-1.548604
C	-2.565730	3.537862	-0.597711
C	-3.534079	5.226500	1.537253
C	-4.800001	5.163923	0.967181
C	-3.013072	6.433451	1.979083
C	-5.539438	6.329809	0.833760
C	-3.769414	7.590317	1.849934
C	-5.030467	7.545560	1.272237
H	2.730205	-1.395530	0.161971
H	0.364405	-2.611201	-1.427759
H	1.245690	0.994245	-2.128900
H	2.154660	0.764892	-0.633687
H	2.986626	0.736180	-2.178687
H	1.693667	-2.556661	-3.388745
H	1.284264	-0.922557	-3.878465
H	2.972199	-1.365631	-3.636738
H	2.559373	-3.808468	-1.791577
H	-1.928578	-0.618400	1.667184
H	-2.533206	1.596359	2.181659
H	-2.119784	0.456722	-1.940468
H	-2.328179	2.819779	-2.594123
H	-2.651388	4.571295	-0.908160
H	-5.212214	4.219422	0.633838
H	-2.026574	6.465398	2.424670
H	-6.525288	6.282554	0.389229
H	-3.362677	8.531320	2.197477
H	-5.614774	8.450187	1.167094

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	1.728396
F2	C18	1.332728
F3	C18	1.337167
F4	C18	1.337710
O5	C15	1.343367
O5	C17	1.418519
O6	C15	1.202482
O7	C26	1.370643
O7	C23	1.362418
N8	C20	1.148374
C9	C13	1.509423
C9	C12	1.509317
C9	C11	1.513727
C9	C10	1.505449
C10	C11	1.515233
C10	C14	1.463521
C10	H32	1.083814
C11	H33	1.084137
C11	C15	1.473274
C12	H35	1.087668
C12	H36	1.091244
C12	H34	1.091925
C13	H39	1.091433
C13	H38	1.091199
C13	H37	1.089293
C14	H40	1.083203
C14	C16	1.327729
C16	C18	1.494951
C17	H41	1.095169
C17	C20	1.464329
C17	C19	1.512817
C19	C22	1.389556
C19	C21	1.385883
C21	H42	1.083792
C21	C23	1.388598
C22	H43	1.082367
C22	C24	1.386146
C23	C25	1.389323
C24	H44	1.081994
C24	C25	1.386797
C25	H45	1.082451
C26	C28	1.386864
C26	C27	1.389768
C27	H46	1.083106
C27	C29	1.387032
C28	H47	1.082934
C28	C30	1.388190
C29	C31	1.389015
C29	H48	1.082470
C30	C31	1.387801
C30	H49	1.082455
C31	H50	1.082044

Solvation input


CPCM Dielectric	-0.03416830Eh
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	-1928.18977186	Eh
Nuclear Repulsion	3007.70563854	Eh
Electronic Energy	-4935.89541040	Eh
One Electron Energy	-8622.11341574	Eh
Two Electron Energy	3686.21800534	Eh
Potential Energy	-3849.81041757	Eh
Kinetic Energy	1921.62064571	Eh
Virial Ratio	2.00341853
Dispersion correction	-0.024446307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.14664	35.06467	-0.08197
y	50.13273	-48.21373	1.91900
z	-12.20317	10.45860	-1.74457
μ [Debye]			6.59537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18977186	Eh
Final Single Point Energy	-1928.21421817
CPCM Dielectric	-0.0341683	Eh
Nuclear Repulsion	3007.70563854	Eh
Dispersion correction	-0.024446307	Eh

Report data

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