Cyhalothrin_CONF14_octanol

Title:	Cyhalothrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455866
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_CONF14_octanol
Cl	2.826732	-0.772318	-1.864427
F	5.326962	-1.035028	-0.098839
F	4.352823	-0.286425	1.668454
F	4.485190	0.937699	-0.097996
O	-1.994004	-1.635248	-0.198022
O	-2.478717	-2.018637	1.944030
O	-1.722350	3.357786	0.723324
N	-3.654066	-1.113471	-2.995387
C	0.462865	-3.441016	0.481674
C	0.808227	-2.003085	0.188709
C	-0.245097	-2.329128	1.224238
C	-0.241901	-4.226541	-0.596316
C	1.411931	-4.282524	1.298766
C	2.076532	-1.421707	0.640846
C	-1.671973	-1.995477	1.051685
C	2.990985	-0.870899	-0.148967
C	-3.315997	-1.166797	-0.405013
C	4.289180	-0.311045	0.338280
C	-3.530338	0.218787	0.165753
C	-3.487470	-1.143799	-1.859569
C	-2.484769	1.135115	0.147609
C	-4.770965	0.560364	0.678417
C	-2.692835	2.407960	0.660852
C	-4.965074	1.841422	1.178910
C	-3.936410	2.766080	1.174148
C	-0.540096	3.177372	0.047311
C	0.624564	3.057300	0.787460
C	-0.510414	3.167612	-1.340692
C	1.838630	2.925809	0.127048
C	0.707273	3.022266	-1.988382
C	1.883627	2.898227	-1.259561
H	0.445231	-1.639682	-0.765457
H	0.056014	-2.224608	2.261229
H	-0.893926	-4.983765	-0.156906
H	-0.840433	-3.611049	-1.264498
H	0.496425	-4.745588	-1.209925
H	2.216912	-4.667593	0.670128
H	1.865475	-3.737693	2.126012
H	0.883777	-5.138775	1.721729
H	2.284841	-1.453111	1.703804
H	-4.057271	-1.861254	0.004117
H	-1.519625	0.853053	-0.253896
H	-5.576582	-0.162938	0.693311
H	-5.928691	2.121502	1.583605
H	-4.088283	3.761381	1.572606
H	0.583769	3.073399	1.869437
H	-1.425746	3.271007	-1.910654
H	2.748493	2.843956	0.705829
H	0.734793	3.009748	-3.070334
H	2.829078	2.790331	-1.773886

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	1.726123
F2	C18	1.338737
F3	C18	1.331923
F4	C18	1.337205
O5	C17	1.417730
O5	C15	1.339864
O6	C15	1.203184
O7	C23	1.359380
O7	C26	1.373778
N8	C20	1.148371
C9	C10	1.507564
C9	C13	1.508808
C9	C11	1.512913
C9	C12	1.508578
C10	C14	1.466638
C10	H32	1.083633
C10	C11	1.512652
C11	H33	1.084870
C11	C15	1.475491
C12	H34	1.091607
C12	H35	1.087905
C12	H36	1.091353
C13	H38	1.089440
C13	H39	1.091334
C13	H37	1.091539
C14	H40	1.083632
C14	C16	1.327938
C16	C18	1.495378
C17	C19	1.513790
C17	C20	1.464809
C17	H41	1.095055
C19	C22	1.385155
C19	C21	1.390396
C21	C23	1.388108
C21	H42	1.082713
C22	C24	1.388986
C22	H43	1.082777
C23	C25	1.392193
C24	H44	1.082026
C24	C25	1.383172
C25	H45	1.082801
C26	C28	1.388355
C26	C27	1.385161
C27	C29	1.388305
C27	H46	1.082865
C28	H47	1.083227
C28	C30	1.386863
C29	H48	1.081452
C29	C31	1.387613
C30	C31	1.389379
C30	H49	1.082374
C31	H50	1.081688

Solvation input


CPCM Dielectric	-0.03359074Eh
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	-1928.18682190	Eh
Nuclear Repulsion	3324.08076021	Eh
Electronic Energy	-5252.26758211	Eh
One Electron Energy	-9254.84444784	Eh
Two Electron Energy	4002.57686572	Eh
Potential Energy	-3849.81488494	Eh
Kinetic Energy	1921.62806304	Eh
Virial Ratio	2.00341313
Dispersion correction	-0.029232388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44297	26.47298	0.03001
y	-9.74399	8.73438	-1.00961
z	5.53649	-4.34337	1.19312
μ [Debye]			3.97347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1868219	Eh
Final Single Point Energy	-1928.21605429
CPCM Dielectric	-0.03359074	Eh
Nuclear Repulsion	3324.08076021	Eh
Dispersion correction	-0.029232388	Eh

Report data

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