Cyhalothrin_CONF124_gas

Title:	Cyhalothrin_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455702
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_CONF124_gas
Cl	5.004196	-2.582313	-1.784755
F	3.829624	-5.869147	-0.083358
F	5.629376	-4.749724	0.301491
F	5.262808	-5.547708	-1.656658
O	-0.308476	-0.424938	1.222679
O	0.965162	0.499548	-0.375150
O	-3.911100	3.684609	-0.882923
N	-0.933491	0.832839	4.231906
C	0.581844	-2.323497	-1.672756
C	1.954894	-2.248590	-1.062362
C	0.740953	-1.881883	-0.233401
C	0.240322	-1.327578	-2.754595
C	-0.073642	-3.667566	-1.887094
C	2.696410	-3.466439	-0.719929
C	0.515610	-0.474817	0.158045
C	3.974896	-3.707441	-0.985620
C	-0.789467	0.850557	1.623135
C	4.677480	-4.978080	-0.603553
C	-2.148807	1.114248	1.019179
C	-0.865000	0.824272	3.085529
C	-2.391736	2.304077	0.354031
C	-3.150387	0.154086	1.130057
C	-3.648934	2.539657	-0.193731
C	-4.389533	0.391998	0.564519
C	-4.647660	1.586203	-0.094650
C	-3.791234	4.890918	-0.252783
C	-3.916944	5.041501	1.122425
C	-3.577596	5.996731	-1.065307
C	-3.818216	6.309750	1.677020
C	-3.489084	7.256263	-0.496314
C	-3.603633	7.420776	0.876923
H	2.554304	-1.407937	-1.392550
H	0.423183	-2.605709	0.508625
H	0.491974	-1.752334	-3.727392
H	-0.829188	-1.110046	-2.755345
H	0.773543	-0.386074	-2.655816
H	-1.152104	-3.544529	-1.992458
H	0.299372	-4.133052	-2.800337
H	0.092388	-4.366413	-1.068332
H	2.150959	-4.249436	-0.208470
H	-0.088595	1.639213	1.332922
H	-1.611043	3.048812	0.253187
H	-2.964062	-0.773356	1.655610
H	-5.170704	-0.351559	0.647217
H	-5.618029	1.782297	-0.531276
H	-4.097265	4.187552	1.762247
H	-3.486983	5.862363	-2.135182
H	-3.916619	6.424014	2.748443
H	-3.323539	8.114808	-1.133550
H	-3.529335	8.405370	1.317634

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	1.721624
F2	C18	1.335464
F3	C18	1.333176
F4	C18	1.332710
O5	C17	1.420776
O5	C15	1.347238
O6	C15	1.198241
O7	C26	1.366245
O7	C23	1.361849
N8	C20	1.148453
C9	C12	1.509592
C9	C10	1.504479
C9	C11	1.513962
C9	C13	1.510670
C10	H32	1.083981
C10	C11	1.515026
C10	C14	1.466377
C11	C15	1.477784
C11	H33	1.084207
C12	H35	1.091408
C12	H36	1.086514
C12	H34	1.090908
C13	H38	1.090793
C13	H39	1.089185
C13	H37	1.090559
C14	H40	1.082678
C14	C16	1.327855
C16	C18	1.501374
C17	H41	1.094268
C17	C19	1.510662
C17	C20	1.464579
C19	C22	1.391893
C19	C21	1.384604
C21	H42	1.083643
C21	C23	1.391434
C22	H43	1.082161
C22	C24	1.382721
C23	C25	1.384321
C24	H44	1.081640
C24	C25	1.388258
C25	H45	1.081994
C26	C28	1.388762
C26	C27	1.389128
C27	H46	1.082181
C27	C29	1.387724
C28	C30	1.384922
C28	H47	1.082080
C29	C31	1.385850
C29	H48	1.081983
C30	C31	1.387792
C30	H49	1.081931
C31	H50	1.081282

Total SCF energy

	Value	Units
Total Energy	-1928.16443975	Eh
Nuclear Repulsion	3014.90735953	Eh
Electronic Energy	-4943.07179928	Eh
One Electron Energy	-8636.31992244	Eh
Two Electron Energy	3693.24812317	Eh
Potential Energy	-3849.82939100	Eh
Kinetic Energy	1921.66495125	Eh
Virial Ratio	2.00338222
Dispersion correction	-0.023904152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.08886	46.56611	-1.52275
y	33.61207	-33.53930	0.07277
z	-4.35498	3.19749	-1.15749
μ [Debye]			4.86530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16443975	Eh
Final Single Point Energy	-1928.1883439
Nuclear Repulsion	3014.90735953	Eh
Dispersion correction	-0.023904152	Eh

Report data

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