Cyhalothrin_CONF104_octanol

Title:	Cyhalothrin_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455844
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_CONF104_octanol
Cl	4.676378	-1.407694	0.748456
F	4.278920	-4.140302	-1.981586
F	5.106579	-4.342530	-0.004025
F	6.000467	-2.984528	-1.408088
O	-1.873914	-1.358869	0.068546
O	-0.386327	-0.246601	1.324858
O	-3.093036	3.959762	-0.255827
N	-4.630750	-2.810216	1.153030
C	1.031481	-0.298534	-1.511907
C	1.787873	-1.117441	-0.495920
C	0.307215	-1.343406	-0.687965
C	0.845459	1.171181	-1.223380
C	1.185708	-0.591789	-2.984445
C	2.705802	-2.169438	-0.931911
C	-0.639246	-0.919135	0.360081
C	3.937769	-2.370659	-0.480983
C	-2.969704	-0.824417	0.813279
C	4.830029	-3.463938	-0.974095
C	-3.560749	0.332716	0.046327
C	-3.904348	-1.935556	0.992098
C	-3.088798	1.611109	0.331881
C	-4.459828	0.123404	-0.988993
C	-3.516809	2.682534	-0.440978
C	-4.889724	1.207783	-1.742194
C	-4.422013	2.482354	-1.479393
C	-2.248133	4.245542	0.791254
C	-0.882258	4.301761	0.562467
C	-2.779110	4.512750	2.043779
C	-0.035759	4.642691	1.608937
C	-1.922745	4.849931	3.082222
C	-0.552160	4.914524	2.868635
H	2.068239	-0.581532	0.403691
H	0.011225	-2.233148	-1.233181
H	1.654464	1.737247	-1.688357
H	-0.094097	1.529542	-1.648704
H	0.852727	1.410842	-0.162137
H	0.345930	-0.168356	-3.537749
H	2.099653	-0.137017	-3.370989
H	1.218371	-1.656299	-3.212887
H	2.347456	-2.845374	-1.698909
H	-2.653207	-0.505345	1.810168
H	-2.388760	1.753535	1.144970
H	-4.827987	-0.869146	-1.217162
H	-5.595749	1.056313	-2.547946
H	-4.753884	3.325159	-2.072878
H	-0.486293	4.090931	-0.423466
H	-3.849462	4.464846	2.202168
H	1.031482	4.694338	1.436591
H	-2.330847	5.064720	4.061327
H	0.110962	5.181039	3.681134

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	1.727532
F2	C18	1.332752
F3	C18	1.337699
F4	C18	1.337202
O5	C17	1.428643
O5	C15	1.342670
O6	C15	1.202940
O7	C26	1.375467
O7	C23	1.358372
N8	C20	1.148298
C9	C13	1.509355
C9	C12	1.509276
C9	C10	1.508299
C9	C11	1.514991
C10	C14	1.462662
C10	C11	1.510063
C10	H32	1.084022
C11	H33	1.084671
C11	C15	1.474515
C12	H36	1.087992
C12	H35	1.091828
C12	H34	1.091386
C13	H38	1.091572
C13	H37	1.091177
C13	H39	1.089236
C14	C16	1.327241
C14	H40	1.083322
C16	C18	1.494840
C17	H41	1.093510
C17	C20	1.462930
C17	C19	1.508810
C19	C21	1.392324
C19	C22	1.387098
C21	H42	1.082336
C21	C23	1.388689
C22	H43	1.082939
C22	C24	1.388524
C23	C25	1.392039
C24	H44	1.081966
C24	C25	1.382877
C25	H45	1.082905
C26	C28	1.386418
C26	C27	1.386044
C27	H46	1.083190
C27	C29	1.388486
C28	H47	1.083068
C28	C30	1.387594
C29	H48	1.082300
C29	C31	1.388309
C30	H49	1.082279
C30	C31	1.388631
C31	H50	1.082089

Solvation input


CPCM Dielectric	-0.03168642Eh
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	-1928.18869316	Eh
Nuclear Repulsion	3138.05488737	Eh
Electronic Energy	-5066.24358053	Eh
One Electron Energy	-8882.55321797	Eh
Two Electron Energy	3816.30963744	Eh
Potential Energy	-3849.81006641	Eh
Kinetic Energy	1921.62137325	Eh
Virial Ratio	2.00341759
Dispersion correction	-0.026513666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.33464	35.10831	-0.22634
y	35.64439	-33.77038	1.87400
z	-4.89163	3.67750	-1.21413
μ [Debye]			5.70475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18869316	Eh
Final Single Point Energy	-1928.21520683
CPCM Dielectric	-0.03168642	Eh
Nuclear Repulsion	3138.05488737	Eh
Dispersion correction	-0.026513666	Eh

Report data

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