Cyhalothrin_CONF117_octanol

Title:	Cyhalothrin_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455850
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_CONF117_octanol
Cl	5.161456	-2.173102	-0.479845
F	5.574426	-5.057616	-1.110578
F	3.681371	-5.760513	-0.368895
F	5.102300	-4.853870	0.972343
O	-0.946756	-0.791417	0.639759
O	0.637549	0.552152	-0.189502
O	-3.797504	4.260106	-0.575596
N	-2.590930	-0.661539	3.500317
C	1.098538	-1.789347	-2.197597
C	2.077468	-1.941531	-1.066023
C	0.595708	-1.775833	-0.771213
C	1.164030	-0.522486	-3.014582
C	0.716773	-2.996680	-3.020405
C	2.698761	-3.234808	-0.776937
C	0.141026	-0.540169	-0.108171
C	3.986490	-3.439332	-0.527089
C	-1.550202	0.307165	1.308213
C	4.581809	-4.784320	-0.257892
C	-2.629221	0.948101	0.466493
C	-2.129817	-0.251399	2.531796
C	-2.674650	2.329897	0.352364
C	-3.577152	0.149039	-0.162996
C	-3.702141	2.915542	-0.380255
C	-4.580493	0.747291	-0.906883
C	-4.654489	2.127681	-1.011240
C	-3.443083	5.150172	0.402384
C	-2.803639	6.310789	-0.010543
C	-3.764763	4.954564	1.740304
C	-2.480123	7.282225	0.925462
C	-3.423068	5.929773	2.666598
C	-2.780936	7.094505	2.267592
H	2.684730	-1.065353	-0.870232
H	0.069715	-2.671080	-0.459908
H	0.168417	-0.225073	-3.348672
H	1.607829	0.314658	-2.482950
H	1.768430	-0.701252	-3.904846
H	1.496008	-3.222965	-3.750093
H	0.547191	-3.890874	-2.422310
H	-0.203494	-2.796276	-3.571147
H	2.050540	-4.102685	-0.776184
H	-0.806138	1.051221	1.608470
H	-1.916012	2.937148	0.831813
H	-3.541786	-0.929277	-0.072022
H	-5.324021	0.135569	-1.400458
H	-5.446449	2.595579	-1.582481
H	-2.569125	6.453204	-1.058393
H	-4.281079	4.059181	2.063920
H	-1.984520	8.187699	0.599430
H	-3.671295	5.777512	3.709266
H	-2.521856	7.851235	2.996306

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	1.728038
F2	C18	1.336807
F3	C18	1.332690
F4	C18	1.337620
O5	C15	1.343799
O5	C17	1.420514
O6	C15	1.202628
O7	C26	1.369042
O7	C23	1.362022
N8	C20	1.148422
C9	C10	1.503969
C9	C12	1.508871
C9	C11	1.512479
C9	C13	1.510103
C10	C11	1.519862
C10	H32	1.083877
C10	C14	1.463606
C11	C15	1.474187
C11	H33	1.083996
C12	H35	1.086462
C12	H36	1.090792
C12	H34	1.091474
C13	H37	1.091264
C13	H39	1.091041
C13	H38	1.089063
C14	H40	1.083237
C14	C16	1.327592
C16	C18	1.495281
C17	C20	1.464617
C17	C19	1.511150
C17	H41	1.094260
C19	C21	1.387245
C19	C22	1.390442
C21	H42	1.083585
C21	C23	1.391204
C22	H43	1.082725
C22	C24	1.384907
C23	C25	1.387744
C24	C25	1.386305
C24	H44	1.081968
C25	H45	1.082795
C26	C28	1.389881
C26	C27	1.387959
C27	H46	1.083175
C27	C29	1.387248
C28	C30	1.387735
C28	H47	1.083061
C29	H48	1.082498
C29	C31	1.388179
C30	C31	1.388575
C30	H49	1.082569
C31	H50	1.082029

Solvation input


CPCM Dielectric	-0.03291139Eh
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	-1928.18941008	Eh
Nuclear Repulsion	3017.53681934	Eh
Electronic Energy	-4945.72622942	Eh
One Electron Energy	-8641.67263046	Eh
Two Electron Energy	3695.94640104	Eh
Potential Energy	-3849.80316336	Eh
Kinetic Energy	1921.61375328	Eh
Virial Ratio	2.00342195
Dispersion correction	-0.023706253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.00476	39.91344	-1.09132
y	36.02606	-35.50950	0.51656
z	-11.52590	9.76852	-1.75738
μ [Debye]			5.41958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18941008	Eh
Final Single Point Energy	-1928.21311633
CPCM Dielectric	-0.03291139	Eh
Nuclear Repulsion	3017.53681934	Eh
Dispersion correction	-0.023706253	Eh

Report data

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