Cyhalothrin_CONF38_octanol

Title:	Cyhalothrin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455961
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_CONF38_octanol
Cl	2.677688	0.581145	1.533528
F	5.349587	-0.711233	1.824958
F	4.632888	-2.723290	2.098488
F	4.139842	-1.192350	3.529536
O	-1.727492	-1.365403	0.277129
O	-2.158769	-3.550175	0.221358
O	-2.204726	3.559184	-0.909624
N	-4.440236	-1.754706	-1.730142
C	0.813503	-2.335754	-1.276601
C	1.096685	-1.716834	0.068043
C	0.083874	-2.838308	-0.049977
C	0.103102	-1.480707	-2.297838
C	1.807859	-3.286372	-1.898433
C	2.334481	-1.994318	0.797066
C	-1.364119	-2.647235	0.161611
C	3.067641	-1.101253	1.451428
C	-3.111009	-1.078802	0.421185
C	4.301920	-1.438753	2.224350
C	-3.243224	0.407001	0.638082
C	-3.843420	-1.483740	-0.786742
C	-2.661699	1.278556	-0.276037
C	-3.929544	0.888694	1.740836
C	-2.748731	2.644894	-0.060476
C	-4.035812	2.261707	1.925530
C	-3.443804	3.142230	1.037709
C	-1.135586	3.201358	-1.693739
C	-1.233975	3.408959	-3.059976
C	0.027642	2.691022	-1.130499
C	-0.149747	3.104348	-3.872876
C	1.097961	2.379062	-1.955091
C	1.014672	2.584521	-3.326676
H	0.690366	-0.721280	0.199149
H	0.407794	-3.814634	0.293911
H	-0.517307	-0.701684	-1.859603
H	0.837588	-0.987052	-2.936508
H	-0.530003	-2.095660	-2.940527
H	1.318339	-3.887719	-2.666228
H	2.616416	-2.731716	-2.377873
H	2.252857	-3.976510	-1.182744
H	2.674491	-3.022690	0.817385
H	-3.538326	-1.624428	1.267771
H	-2.146988	0.890611	-1.146997
H	-4.375881	0.204221	2.450778
H	-4.571994	2.649227	2.781602
H	-3.514834	4.211714	1.191014
H	-2.147154	3.808624	-3.482806
H	0.100176	2.537186	-0.060813
H	-0.222371	3.271761	-4.939595
H	2.002435	1.974282	-1.519580
H	1.854924	2.343875	-3.964465

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	1.728950
F2	C18	1.336565
F3	C18	1.332448
F4	C18	1.338093
O5	C17	1.420215
O5	C15	1.337340
O6	C15	1.204300
O7	C26	1.373294
O7	C23	1.361220
N8	C20	1.148745
C9	C11	1.513118
C9	C13	1.509667
C9	C12	1.509536
C9	C10	1.507090
C10	C11	1.515724
C10	C14	1.463083
C10	H32	1.083241
C11	H33	1.084618
C11	C15	1.475792
C12	H35	1.091359
C12	H34	1.088041
C12	H36	1.091805
C13	H38	1.091453
C13	H39	1.089277
C13	H37	1.091218
C14	H40	1.083314
C14	C16	1.327885
C16	C18	1.494911
C17	H41	1.094082
C17	C19	1.507360
C17	C20	1.469520
C19	C22	1.385327
C19	C21	1.390465
C21	H42	1.083513
C21	C23	1.385973
C22	H43	1.082468
C22	C24	1.389449
C23	C25	1.391575
C24	H44	1.081907
C24	C25	1.383481
C25	H45	1.082748
C26	C28	1.389526
C26	C27	1.385418
C27	H46	1.082780
C27	C29	1.388937
C28	H47	1.083123
C28	C30	1.386670
C29	H48	1.082216
C29	C31	1.387237
C30	H49	1.082400
C30	C31	1.389387
C31	H50	1.081993

Solvation input


CPCM Dielectric	-0.03586994Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18849609	Eh
Nuclear Repulsion	3262.35765820	Eh
Electronic Energy	-5190.54615429	Eh
One Electron Energy	-9130.73438561	Eh
Two Electron Energy	3940.18823132	Eh
Potential Energy	-3849.80958542	Eh
Kinetic Energy	1921.62108933	Eh
Virial Ratio	2.00341764
Dispersion correction	-0.028706022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.63240	24.50570	0.87331
y	3.01259	-2.56087	0.45171
z	-28.12488	28.29978	0.17490
μ [Debye]			2.53836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18849609	Eh
Final Single Point Energy	-1928.21720211
CPCM Dielectric	-0.03586994	Eh
Nuclear Repulsion	3262.3576582	Eh
Dispersion correction	-0.028706022	Eh

Report data

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