Cyhalothrin_CONF141_octanol

Title:	Cyhalothrin_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455867
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_CONF141_octanol
Cl	3.004009	-4.853760	-1.256872
F	5.504422	-1.888082	-1.090255
F	5.265673	-3.423723	-2.577195
F	5.841736	-3.949941	-0.577668
O	-0.996537	0.165223	-0.867907
O	-1.410443	-2.025664	-0.634826
O	-3.703710	3.707550	2.066068
N	-2.138209	2.234328	-3.178905
C	1.015447	-1.833793	1.345332
C	1.495715	-2.394312	0.033352
C	0.692040	-1.106355	0.057882
C	-0.041421	-2.616642	2.083526
C	1.983003	-1.135748	2.270515
C	2.901879	-2.308256	-0.362395
C	-0.669263	-1.086531	-0.507042
C	3.622258	-3.277593	-0.914354
C	-2.326081	0.403333	-1.326782
C	5.062132	-3.129057	-1.289881
C	-3.196318	0.846763	-0.177332
C	-2.206997	1.430139	-2.362222
C	-3.028020	2.117456	0.367923
C	-4.101447	-0.048827	0.370826
C	-3.776570	2.484561	1.476971
C	-4.845800	0.334429	1.479830
C	-4.686407	1.589821	2.037106
C	-2.715952	4.592883	1.705674
C	-1.392035	4.349900	2.045356
C	-3.083567	5.756541	1.048642
C	-0.426715	5.289461	1.713510
C	-2.109189	6.693894	0.731263
C	-0.780391	6.461708	1.056597
H	0.955075	-3.270559	-0.306417
H	1.254543	-0.193432	-0.100789
H	0.441094	-3.293037	2.790643
H	-0.689428	-1.950668	2.655731
H	-0.667698	-3.221473	1.432216
H	2.696619	-0.500367	1.747605
H	1.436390	-0.501334	2.970098
H	2.547384	-1.864397	2.854927
H	3.401168	-1.361701	-0.192653
H	-2.748209	-0.487938	-1.799109
H	-2.324113	2.810715	-0.077305
H	-4.225172	-1.035174	-0.057282
H	-5.554927	-0.355820	1.917642
H	-5.266885	1.887316	2.901723
H	-1.117887	3.439321	2.564465
H	-4.122137	5.930413	0.796065
H	0.607322	5.104984	1.974831
H	-2.393572	7.606665	0.223240
H	-0.023541	7.193246	0.804936

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	1.727383
F2	C18	1.332475
F3	C18	1.336201
F4	C18	1.337490
O5	C17	1.426517
O5	C15	1.343213
O6	C15	1.203182
O7	C26	1.374541
O7	C23	1.359429
N8	C20	1.148226
C9	C13	1.509767
C9	C11	1.513699
C9	C10	1.505367
C9	C12	1.508228
C10	C14	1.463324
C10	H32	1.084225
C10	C11	1.518331
C11	H33	1.083981
C11	C15	1.474001
C12	H35	1.091262
C12	H34	1.091030
C12	H36	1.087312
C13	H39	1.091326
C13	H38	1.091184
C13	H37	1.089216
C14	C16	1.327863
C14	H40	1.083544
C16	C18	1.495433
C17	C20	1.463095
C17	C19	1.508369
C17	H41	1.093457
C19	C21	1.392942
C19	C22	1.386296
C21	H42	1.083661
C21	C23	1.387473
C22	H43	1.082342
C22	C24	1.389545
C23	C25	1.393598
C24	C25	1.382741
C24	H44	1.082120
C25	H45	1.083061
C26	C27	1.388229
C26	C28	1.385977
C27	H46	1.083414
C27	C29	1.387350
C28	H47	1.082892
C28	C30	1.388803
C29	H48	1.082383
C29	C31	1.389527
C30	C31	1.387608
C30	H49	1.082641
C31	H50	1.082268

Solvation input


CPCM Dielectric	-0.03217967Eh
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	-1928.18989855	Eh
Nuclear Repulsion	3072.57230914	Eh
Electronic Energy	-5000.76220768	Eh
One Electron Energy	-8751.76013970	Eh
Two Electron Energy	3750.99793202	Eh
Potential Energy	-3849.79462916	Eh
Kinetic Energy	1921.60473061	Eh
Virial Ratio	2.00342691
Dispersion correction	-0.024304787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55236	34.15352	-0.39884
y	29.77839	-29.29248	0.48592
z	26.75407	-24.47039	2.28367
μ [Debye]			6.02055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18989855	Eh
Final Single Point Energy	-1928.21420333
CPCM Dielectric	-0.03217967	Eh
Nuclear Repulsion	3072.57230914	Eh
Dispersion correction	-0.024304787	Eh

Report data

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