Cyhalothrin_CONF327_gas

Title:	Cyhalothrin_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455778
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_CONF327_gas
Cl	3.352800	-4.916677	0.010959
F	4.179920	-3.650357	-3.562078
F	3.414155	-5.562523	-2.927042
F	5.348034	-4.907302	-2.262612
O	-0.606977	0.218829	-0.399416
O	-0.134885	-1.236559	1.235005
O	-3.937484	4.820783	0.854416
N	-3.472365	-1.557423	-0.635802
C	2.814780	-0.588991	0.313711
C	2.381231	-1.941159	-0.180109
C	1.507478	-0.731270	-0.435613
C	2.829915	-0.362970	1.805627
C	3.917469	0.149855	-0.407491
C	3.034041	-2.598689	-1.316436
C	0.197298	-0.645969	0.246146
C	3.471651	-3.852085	-1.336220
C	-1.915826	0.404056	0.122120
C	4.108180	-4.495621	-2.531871
C	-2.452562	1.712749	-0.400194
C	-2.775299	-0.709890	-0.296541
C	-2.922824	2.652984	0.505133
C	-2.489285	1.963514	-1.765064
C	-3.430479	3.861492	0.039707
C	-2.998678	3.170234	-2.215329
C	-3.465761	4.121411	-1.323859
C	-3.624036	4.817812	2.187641
C	-2.316768	5.018795	2.610412
C	-4.649959	4.659523	3.104896
C	-2.042137	5.056763	3.968262
C	-4.363629	4.708965	4.461739
C	-3.061615	4.901699	4.897413
H	2.014783	-2.605205	0.594386
H	1.511148	-0.328472	-1.442503
H	3.806940	-0.638939	2.204739
H	2.664710	0.690792	2.037588
H	2.079663	-0.946477	2.332772
H	3.863634	0.053565	-1.491302
H	3.871886	1.214693	-0.175173
H	4.894187	-0.218809	-0.090927
H	3.166697	-2.018351	-2.221013
H	-1.897716	0.413768	1.216006
H	-2.899709	2.439958	1.566681
H	-2.132036	1.226097	-2.471481
H	-3.033365	3.376561	-3.276532
H	-3.865019	5.063532	-1.675466
H	-1.524449	5.150779	1.884407
H	-5.662553	4.507845	2.755040
H	-1.025149	5.216037	4.301236
H	-5.164506	4.590422	5.179313
H	-2.841477	4.936113	5.955698

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	1.721155
F2	C18	1.334520
F3	C18	1.332708
F4	C18	1.333874
O5	C15	1.345914
O5	C17	1.421054
O6	C15	1.198743
O7	C26	1.369579
O7	C23	1.356851
N8	C20	1.148613
C9	C11	1.513528
C9	C12	1.509016
C9	C13	1.510612
C9	C10	1.503390
C10	C11	1.514120
C10	C14	1.466201
C10	H32	1.084013
C11	H33	1.084476
C11	C15	1.479406
C12	H34	1.090884
C12	H35	1.091564
C12	H36	1.086849
C13	H39	1.090919
C13	H37	1.089411
C13	H38	1.090839
C14	C16	1.327741
C14	H40	1.082889
C16	C18	1.499630
C17	C20	1.467940
C17	H41	1.094079
C17	C19	1.507838
C19	C22	1.388201
C19	C21	1.387373
C21	H42	1.082958
C21	C23	1.390980
C22	H43	1.081867
C22	C24	1.385061
C23	C25	1.388566
C24	C25	1.384783
C24	H44	1.081631
C25	H45	1.081955
C26	C28	1.385255
C26	C27	1.388553
C27	H46	1.082715
C27	C29	1.385864
C28	C30	1.387607
C28	H47	1.082013
C29	H48	1.081899
C29	C31	1.388057
C30	C31	1.386434
C30	H49	1.081836
C31	H50	1.081486

Total SCF energy

	Value	Units
Total Energy	-1928.16463237	Eh
Nuclear Repulsion	3009.71193456	Eh
Electronic Energy	-4937.87656693	Eh
One Electron Energy	-8626.08504956	Eh
Two Electron Energy	3688.20848263	Eh
Potential Energy	-3849.83658970	Eh
Kinetic Energy	1921.67195733	Eh
Virial Ratio	2.00337866
Dispersion correction	-0.023354257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22580	19.99935	0.77355
y	49.73100	-47.18660	2.54440
z	23.79771	-23.09958	0.69813
μ [Debye]			6.98867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16463237	Eh
Final Single Point Energy	-1928.18798663
Nuclear Repulsion	3009.71193456	Eh
Dispersion correction	-0.023354257	Eh

Report data

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