Cyhalothrin_CONF172_gas

Title:	Cyhalothrin_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455733
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_CONF172_gas
Cl	3.084818	-4.765743	1.049363
F	3.188209	-6.373500	-1.481488
F	5.158772	-5.705429	-0.951791
F	4.169447	-4.872799	-2.675605
O	-0.695811	-0.421335	-1.170716
O	0.013570	-0.659026	0.939800
O	-3.060461	3.602406	2.269073
N	-3.686328	-0.816465	-2.539087
C	2.858430	-0.497823	-0.354888
C	2.481673	-1.942872	-0.195642
C	1.530268	-0.981016	-0.889896
C	2.933846	0.343101	0.896651
C	3.880852	-0.094681	-1.391539
C	3.091685	-3.010247	-0.991359
C	0.240306	-0.673141	-0.237693
C	3.378180	-4.233664	-0.561587
C	-1.989468	-0.068724	-0.698411
C	3.979180	-5.302388	-1.425772
C	-2.100332	1.414165	-0.441800
C	-2.925898	-0.492610	-1.741632
C	-2.528883	1.864297	0.795044
C	-1.787777	2.318196	-1.450944
C	-2.657290	3.228814	1.027048
C	-1.902624	3.674364	-1.202771
C	-2.335396	4.140298	0.030165
C	-3.770097	4.761694	2.428290
C	-4.914515	5.016912	1.683280
C	-3.341957	5.656401	3.395648
C	-5.625205	6.184289	1.910503
C	-4.068548	6.816655	3.620158
C	-5.205946	7.089067	2.875749
H	2.181639	-2.221112	0.808015
H	1.470509	-1.063911	-1.969252
H	3.945782	0.296633	1.301669
H	2.714660	1.388179	0.671584
H	2.247895	0.016957	1.673239
H	3.787825	0.969342	-1.612517
H	4.891611	-0.270158	-1.020228
H	3.776083	-0.628499	-2.335431
H	3.318925	-2.791004	-2.027067
H	-2.230924	-0.622806	0.214037
H	-2.764344	1.166580	1.589012
H	-1.464026	1.968615	-2.422741
H	-1.655883	4.386063	-1.979116
H	-2.420255	5.204200	0.208251
H	-5.250023	4.308764	0.936215
H	-2.451926	5.437335	3.970663
H	-6.516902	6.383288	1.330902
H	-3.736485	7.513627	4.378085
H	-5.766908	7.997251	3.049411

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	1.721723
F2	C18	1.332674
F3	C18	1.333618
F4	C18	1.335227
O5	C15	1.345457
O5	C17	1.421603
O6	C15	1.199207
O7	C23	1.358214
O7	C26	1.368533
N8	C20	1.148508
C9	C12	1.509699
C9	C13	1.510800
C9	C10	1.501823
C9	C11	1.511199
C10	C11	1.520634
C10	H32	1.083866
C10	C14	1.464435
C11	C15	1.477890
C11	H33	1.084183
C12	H35	1.091277
C12	H34	1.090969
C12	H36	1.086272
C13	H37	1.090702
C13	H38	1.091008
C13	H39	1.089436
C14	H40	1.082773
C14	C16	1.327981
C16	C18	1.500063
C17	C20	1.464544
C17	C19	1.509006
C17	H41	1.094472
C19	C22	1.390444
C19	C21	1.384217
C21	C23	1.390043
C21	H42	1.082883
C22	H43	1.082317
C22	C24	1.383464
C23	C25	1.388594
C24	C25	1.387270
C24	H44	1.081715
C25	H45	1.082037
C26	C27	1.389197
C26	C28	1.385491
C27	H46	1.082657
C27	C29	1.385453
C28	H47	1.082029
C28	C30	1.387274
C29	C31	1.387840
C29	H48	1.081971
C30	C31	1.386372
C30	H49	1.081891
C31	H50	1.081497

Total SCF energy

	Value	Units
Total Energy	-1928.16544401	Eh
Nuclear Repulsion	2995.55576860	Eh
Electronic Energy	-4923.72121261	Eh
One Electron Energy	-8597.83113886	Eh
Two Electron Energy	3674.10992625	Eh
Potential Energy	-3849.84356284	Eh
Kinetic Energy	1921.67811883	Eh
Virial Ratio	2.00337586
Dispersion correction	-0.023577346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76077	21.39472	0.63395
y	59.11909	-56.77754	2.34155
z	8.80029	-8.43200	0.36829
μ [Debye]			6.23667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16544401	Eh
Final Single Point Energy	-1928.18902135
Nuclear Repulsion	2995.5557686	Eh
Dispersion correction	-0.023577346	Eh

Report data

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