Cyhalothrin_CONF342_water

Title:	Cyhalothrin_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456045
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_CONF342_water
Cl	1.700054	-3.196587	-1.876668
F	4.604304	-2.600361	-2.525287
F	4.351850	-4.569521	-1.705708
F	5.348282	-3.046590	-0.557239
O	-1.056243	-0.274611	-1.115748
O	-1.451410	-1.708339	0.554303
O	-3.162956	3.791442	1.177725
N	-2.602600	0.680679	-3.869438
C	1.297953	-0.634260	1.632435
C	1.531886	-1.911142	0.907543
C	0.750169	-0.815037	0.220040
C	0.373848	-0.634539	2.825174
C	2.424025	0.363153	1.744565
C	2.854698	-2.289213	0.364963
C	-0.679856	-1.007836	-0.051997
C	3.021807	-2.858712	-0.820109
C	-2.435618	-0.293823	-1.449521
C	4.340104	-3.268640	-1.397427
C	-3.270020	0.547549	-0.510189
C	-2.507320	0.252783	-2.806028
C	-2.791414	1.781222	-0.088658
C	-4.516611	0.093953	-0.103241
C	-3.573062	2.553458	0.758309
C	-5.294345	0.889659	0.725799
C	-4.824978	2.116355	1.168534
C	-1.859977	3.947500	1.592774
C	-1.167180	5.060094	1.140529
C	-1.272692	3.050448	2.476383
C	0.131073	5.278085	1.583305
C	0.026520	3.278528	2.905824
C	0.733850	4.388692	2.461990
H	0.935044	-2.756978	1.241082
H	1.279689	-0.256409	-0.542813
H	-0.200136	0.291510	2.879418
H	-0.324573	-1.467799	2.826893
H	0.967368	-0.707205	3.737820
H	3.060582	0.380509	0.859260
H	2.025127	1.369297	1.883577
H	3.052714	0.133289	2.606361
H	3.727847	-2.110751	0.982300
H	-2.824753	-1.316522	-1.488554
H	-1.824989	2.142853	-0.420099
H	-4.878691	-0.871528	-0.432391
H	-6.267771	0.543852	1.046599
H	-5.423536	2.732579	1.827210
H	-1.638189	5.748391	0.450246
H	-1.819889	2.186781	2.833874
H	0.673624	6.144919	1.229519
H	0.484686	2.583669	3.597603
H	1.746588	4.559598	2.801732

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	1.725546
F2	C18	1.337336
F3	C18	1.336962
F4	C18	1.331032
O5	C17	1.419313
O5	C15	1.345679
O6	C15	1.205653
O7	C26	1.376363
O7	C23	1.369927
N8	C20	1.150223
C9	C12	1.508839
C9	C13	1.508457
C9	C11	1.525650
C9	C10	1.486816
C10	C11	1.511684
C10	C14	1.478906
C10	H32	1.087615
C11	H33	1.083698
C11	C15	1.468382
C12	H36	1.091086
C12	H34	1.090856
C12	H35	1.087252
C13	H38	1.091224
C13	H39	1.091229
C13	H37	1.090537
C14	H40	1.084132
C14	C16	1.325387
C16	C18	1.496410
C17	C20	1.464251
C17	C19	1.512110
C17	H41	1.094926
C19	C22	1.387568
C19	C21	1.388777
C21	H42	1.083793
C21	C23	1.387327
C22	H43	1.082403
C22	C24	1.387561
C23	C25	1.388034
C24	C25	1.386039
C24	H44	1.081690
C25	H45	1.082524
C26	C28	1.389378
C26	C27	1.386491
C27	H46	1.082632
C27	C29	1.388896
C28	C30	1.387225
C28	H47	1.083118
C29	H48	1.082094
C29	C31	1.387965
C30	C31	1.389161
C30	H49	1.082268
C31	H50	1.081791

Solvation input


CPCM Dielectric	-0.03954496Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17246192	Eh
Nuclear Repulsion	3221.49721655	Eh
Electronic Energy	-5149.66967847	Eh
One Electron Energy	-9049.61576978	Eh
Two Electron Energy	3899.94609130	Eh
Potential Energy	-3849.77382142	Eh
Kinetic Energy	1921.60135950	Eh
Virial Ratio	2.00341960
Dispersion correction	-0.028445378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.33902	22.94767	0.60865
y	32.24565	-31.92525	0.32041
z	32.83575	-29.95720	2.87855
μ [Debye]			7.52268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17246192	Eh
Final Single Point Energy	-1928.2009073
CPCM Dielectric	-0.03954496	Eh
Nuclear Repulsion	3221.49721655	Eh
Dispersion correction	-0.028445378	Eh

Report data

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