Cyhalothrin_CONF379_octanol

Title:	Cyhalothrin_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455960
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_CONF379_octanol
Cl	3.494020	-1.883353	1.731932
F	4.456908	-4.573217	0.833960
F	5.737152	-3.028836	0.068443
F	4.471224	-4.135317	-1.274777
O	-1.213815	-0.832867	0.422252
O	-2.174199	-1.843546	-1.317208
O	-3.193171	4.136866	-0.018036
N	-3.816050	-2.793678	1.456698
C	1.051370	-0.332493	-1.664259
C	1.440136	-1.300769	-0.578153
C	0.165013	-1.521950	-1.369311
C	0.641258	1.056752	-1.241662
C	1.771552	-0.351307	-2.990645
C	2.527916	-2.262435	-0.760019
C	-1.183513	-1.421401	-0.779179
C	3.439554	-2.581208	0.151184
C	-2.479714	-0.588932	1.026375
C	4.527328	-3.583667	-0.062962
C	-3.279313	0.481648	0.318733
C	-3.225897	-1.836068	1.223980
C	-2.842228	1.794852	0.476007
C	-4.397549	0.200185	-0.451770
C	-3.526625	2.824502	-0.153787
C	-5.078892	1.242725	-1.065488
C	-4.648738	2.549942	-0.928917
C	-1.927733	4.487410	0.382723
C	-1.785989	5.198739	1.563367
C	-0.827084	4.188180	-0.408708
C	-0.522039	5.621507	1.953331
C	0.431510	4.604570	-0.001456
C	0.588897	5.321534	1.177916
H	1.313592	-0.922961	0.428920
H	0.202999	-2.302674	-2.121150
H	1.501771	1.724748	-1.309235
H	-0.132106	1.447303	-1.905254
H	0.273214	1.108220	-0.219824
H	1.167127	0.147278	-3.750302
H	2.719679	0.184675	-2.917120
H	1.982378	-1.356513	-3.353172
H	2.587997	-2.765625	-1.717695
H	-2.222988	-0.232650	2.026786
H	-1.983668	2.002705	1.103571
H	-4.750502	-0.814572	-0.577475
H	-5.953559	1.030574	-1.665972
H	-5.182052	3.359982	-1.410305
H	-2.656271	5.426855	2.165897
H	-0.952238	3.643301	-1.336213
H	-0.408992	6.182899	2.871831
H	1.292300	4.375253	-0.616261
H	1.573045	5.648351	1.487267

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	1.728795
F2	C18	1.337399
F3	C18	1.337452
F4	C18	1.332652
O5	C17	1.423717
O5	C15	1.338180
O6	C15	1.203802
O7	C26	1.372888
O7	C23	1.360852
N8	C20	1.148675
C9	C12	1.508901
C9	C13	1.509409
C9	C10	1.506096
C9	C11	1.512426
C10	H32	1.083027
C10	C14	1.463264
C10	C11	1.516836
C11	H33	1.084544
C11	C15	1.475428
C12	H35	1.091319
C12	H36	1.087317
C12	H34	1.091452
C13	H38	1.091617
C13	H37	1.091327
C13	H39	1.089180
C14	H40	1.083491
C14	C16	1.327777
C16	C18	1.494669
C17	C19	1.512037
C17	H41	1.092551
C17	C20	1.466692
C19	C21	1.392940
C19	C22	1.386848
C21	H42	1.083589
C21	C23	1.387523
C22	H43	1.081716
C22	C24	1.388441
C23	C25	1.391168
C24	H44	1.081957
C24	C25	1.382932
C25	H45	1.082739
C26	C27	1.385641
C26	C28	1.388283
C27	C29	1.388659
C27	H46	1.082807
C28	H47	1.082969
C28	C30	1.386829
C29	H48	1.082397
C29	C31	1.387599
C30	C31	1.389146
C30	H49	1.082373
C31	H50	1.082153

Solvation input


CPCM Dielectric	-0.03683812Eh
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	-1928.18573767	Eh
Nuclear Repulsion	3173.08994035	Eh
Electronic Energy	-5101.27567802	Eh
One Electron Energy	-8952.30690347	Eh
Two Electron Energy	3851.03122545	Eh
Potential Energy	-3849.81277673	Eh
Kinetic Energy	1921.62703906	Eh
Virial Ratio	2.00341310
Dispersion correction	-0.027612320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.55538	28.53335	0.97797
y	39.31669	-36.45997	2.85672
z	-13.91578	13.16228	-0.75350
μ [Debye]			7.91027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18573767	Eh
Final Single Point Energy	-1928.21334999
CPCM Dielectric	-0.03683812	Eh
Nuclear Repulsion	3173.08994035	Eh
Dispersion correction	-0.027612320	Eh

Report data

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