Cyhalothrin_CONF255_gas

Title:	Cyhalothrin_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455767
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_CONF255_gas
Cl	2.001151	-5.470279	-1.466877
F	5.009969	-5.424287	-1.659433
F	5.180945	-3.286754	-1.876627
F	4.128692	-4.447272	-3.355099
O	-0.602201	-0.118326	-0.987698
O	-1.340985	-1.964652	0.045442
O	-2.296926	4.577281	0.617915
N	-1.716625	1.294597	-3.766442
C	1.470980	-1.991968	1.398174
C	1.550185	-2.806875	0.140815
C	0.985696	-1.393159	0.099629
C	0.499787	-2.448867	2.460406
C	2.722825	-1.376080	1.978724
C	2.802394	-3.060246	-0.572266
C	-0.440534	-1.227296	-0.248330
C	3.082906	-4.143170	-1.287725
C	-1.927394	0.205361	-1.401163
C	4.361556	-4.326384	-2.048089
C	-2.578769	1.130530	-0.405441
C	-1.795095	0.817284	-2.724816
C	-2.167840	2.451930	-0.321712
C	-3.541729	0.636668	0.464941
C	-2.732040	3.292415	0.627825
C	-4.100497	1.485727	1.406213
C	-3.707328	2.811788	1.495688
C	-2.562417	5.395846	1.682780
C	-1.997579	5.147853	2.926438
C	-3.365854	6.504930	1.476535
C	-2.248787	6.022324	3.971609
C	-3.602774	7.378229	2.528386
C	-3.050815	7.138489	3.777404
H	0.802224	-3.587169	0.062292
H	1.633180	-0.637385	-0.330032
H	0.139473	-1.600228	3.043921
H	-0.364406	-2.966648	2.054778
H	1.009096	-3.129256	3.144455
H	3.287961	-2.118260	2.544321
H	3.388220	-0.953816	1.226448
H	2.458529	-0.567866	2.661779
H	3.558887	-2.286659	-0.537468
H	-2.526075	-0.703419	-1.511513
H	-1.419766	2.849272	-0.997485
H	-3.846122	-0.399967	0.411698
H	-4.858803	1.113902	2.081967
H	-4.164527	3.460824	2.230318
H	-1.363524	4.282531	3.071999
H	-3.791914	6.682324	0.497892
H	-1.808403	5.833209	4.941541
H	-4.226110	8.247860	2.368272
H	-3.239728	7.820632	4.595110

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	1.721484
F2	C18	1.332998
F3	C18	1.334776
F4	C18	1.333085
O5	C15	1.342615
O5	C17	1.425434
O6	C15	1.200337
O7	C23	1.356578
O7	C26	1.369113
N8	C20	1.148464
C9	C13	1.511116
C9	C11	1.510064
C9	C10	1.500433
C9	C12	1.510069
C10	C14	1.463116
C10	H32	1.083730
C10	C11	1.522806
C11	C15	1.477402
C11	H33	1.083992
C12	H35	1.086030
C12	H36	1.090985
C12	H34	1.091102
C13	H38	1.089485
C13	H39	1.090700
C13	H37	1.090922
C14	H40	1.082557
C14	C16	1.327890
C16	C18	1.498888
C17	C20	1.464244
C17	C19	1.507212
C17	H41	1.093836
C19	C21	1.386352
C19	C22	1.388797
C21	C23	1.387933
C21	H42	1.083589
C22	H43	1.081713
C22	C24	1.385322
C23	C25	1.391178
C24	H44	1.081631
C24	C25	1.386011
C25	H45	1.081647
C26	C28	1.384960
C26	C27	1.388246
C27	H46	1.082588
C27	C29	1.385708
C28	C30	1.387506
C28	H47	1.082006
C29	H48	1.081883
C29	C31	1.388088
C30	C31	1.386427
C30	H49	1.081870
C31	H50	1.081504

Total SCF energy

	Value	Units
Total Energy	-1928.16521545	Eh
Nuclear Repulsion	3012.63902902	Eh
Electronic Energy	-4940.80424447	Eh
One Electron Energy	-8632.01666941	Eh
Two Electron Energy	3691.21242493	Eh
Potential Energy	-3849.85881376	Eh
Kinetic Energy	1921.69359831	Eh
Virial Ratio	2.00336766
Dispersion correction	-0.023544582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.40964	28.91733	-0.49231
y	40.58661	-39.69694	0.88967
z	37.92976	-35.26401	2.66575
μ [Debye]			7.25198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16521545	Eh
Final Single Point Energy	-1928.18876003
Nuclear Repulsion	3012.63902902	Eh
Dispersion correction	-0.023544582	Eh

Report data

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