Cyhalothrin_CONF56_octanol

Title:	Cyhalothrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455978
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_CONF56_octanol
Cl	2.680084	-4.740301	-0.349685
F	4.797486	-3.943808	-2.394729
F	5.593654	-4.144902	-0.410457
F	5.447953	-2.198889	-1.315456
O	-1.249153	0.017156	-1.327244
O	-1.411554	-1.850962	-0.111232
O	-3.626621	3.540376	1.690585
N	-3.074058	1.439251	-3.686479
C	1.242341	-0.684349	1.118420
C	1.548778	-1.850627	0.218114
C	0.689017	-0.707568	-0.290257
C	0.350767	-0.945099	2.307298
C	2.291431	0.365963	1.392755
C	2.879484	-2.046152	-0.359026
C	-0.743701	-0.947922	-0.542486
C	3.451382	-3.217269	-0.618376
C	-2.653571	-0.018496	-1.559543
C	4.827287	-3.370350	-1.186265
C	-3.428826	0.527870	-0.384539
C	-2.869596	0.802973	-2.752622
C	-3.131032	1.800185	0.092423
C	-4.415956	-0.241607	0.210798
C	-3.830547	2.292806	1.184483
C	-5.118722	0.273124	1.292098
C	-4.827035	1.531946	1.787176
C	-2.394266	4.132455	1.583909
C	-1.243325	3.488302	2.020953
C	-2.341125	5.422682	1.080420
C	-0.027889	4.151136	1.942689
C	-1.118975	6.078513	1.018673
C	0.040637	5.445318	1.442336
H	0.999832	-2.755286	0.452400
H	1.158584	-0.012199	-0.976597
H	0.968506	-1.171205	3.178108
H	-0.243819	-0.061077	2.546906
H	-0.328843	-1.782129	2.166168
H	2.866450	0.643431	0.510093
H	1.815017	1.275623	1.763488
H	2.990261	0.023761	2.158065
H	3.453302	-1.156847	-0.590273
H	-2.991560	-1.032321	-1.796058
H	-2.368627	2.399875	-0.391248
H	-4.636872	-1.232534	-0.164598
H	-5.891346	-0.319030	1.764226
H	-5.367252	1.930088	2.636954
H	-1.291722	2.483422	2.423019
H	-3.248158	5.910687	0.746147
H	0.870457	3.652255	2.283347
H	-1.076638	7.087617	0.629621
H	0.991998	5.957819	1.387399

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	1.728214
F2	C18	1.337956
F3	C18	1.337583
F4	C18	1.332005
O5	C17	1.423947
O5	C15	1.342648
O6	C15	1.203116
O7	C23	1.361674
O7	C26	1.371363
N8	C20	1.148365
C9	C11	1.513631
C9	C13	1.509637
C9	C10	1.504878
C9	C12	1.508750
C10	C11	1.517964
C10	C14	1.463591
C10	H32	1.083808
C11	H33	1.084017
C11	C15	1.474473
C12	H36	1.087385
C12	H34	1.091346
C12	H35	1.091989
C13	H37	1.089370
C13	H38	1.091739
C13	H39	1.091405
C14	C16	1.328851
C14	H40	1.083331
C16	C18	1.496344
C17	C19	1.510023
C17	C20	1.464553
C17	H41	1.094540
C19	C22	1.385982
C19	C21	1.391028
C21	C23	1.387297
C21	H42	1.083894
C22	H43	1.082434
C22	C24	1.388538
C23	C25	1.391091
C24	C25	1.383769
C24	H44	1.081896
C25	H45	1.082808
C26	C27	1.389462
C26	C28	1.386005
C27	H46	1.083413
C27	C29	1.386636
C28	C30	1.388372
C28	H47	1.082865
C29	C31	1.389229
C29	H48	1.082569
C30	H49	1.082333
C30	C31	1.387489
C31	H50	1.082018

Solvation input


CPCM Dielectric	-0.03401483Eh
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	-1928.18969279	Eh
Nuclear Repulsion	3133.73019543	Eh
Electronic Energy	-5061.91988822	Eh
One Electron Energy	-8873.73318745	Eh
Two Electron Energy	3811.81329923	Eh
Potential Energy	-3849.79498445	Eh
Kinetic Energy	1921.60529167	Eh
Virial Ratio	2.00342651
Dispersion correction	-0.026118148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72966	28.92092	0.19126
y	37.22528	-36.29120	0.93408
z	23.26632	-21.32755	1.93877
μ [Debye]			5.49164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18969279	Eh
Final Single Point Energy	-1928.21581093
CPCM Dielectric	-0.03401483	Eh
Nuclear Repulsion	3133.73019543	Eh
Dispersion correction	-0.026118148	Eh

Report data

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