Cyhalothrin_CONF191_octanol

Title:	Cyhalothrin_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455899
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_CONF191_octanol
Cl	3.764347	-3.808872	1.326019
F	5.493137	-4.932124	-0.880781
F	3.957055	-4.907734	-2.390935
F	3.708933	-6.094086	-0.611595
O	-1.411214	-0.980007	-0.812762
O	-0.219366	-0.593559	1.041388
O	-3.031466	3.616329	1.983446
N	-4.428662	-2.286245	-1.152179
C	2.147629	-0.321042	-0.984707
C	2.164517	-1.690859	-0.366386
C	0.889481	-1.161689	-1.004049
C	2.274801	0.861890	-0.056310
C	2.810222	-0.090016	-2.321477
C	2.829002	-2.824950	-1.007783
C	-0.260828	-0.878662	-0.127242
C	3.519401	-3.772632	-0.384030
C	-2.619367	-0.724100	-0.098429
C	4.169766	-4.927518	-1.075342
C	-3.011289	0.728972	-0.191810
C	-3.625062	-1.599388	-0.703923
C	-2.845880	1.542028	0.919994
C	-3.483929	1.258738	-1.387460
C	-3.174030	2.889527	0.840616
C	-3.814288	2.602482	-1.449719
C	-3.669356	3.424687	-0.341729
C	-2.739277	4.953934	1.922398
C	-3.448284	5.798250	2.763567
C	-1.733796	5.447506	1.099864
C	-3.147364	7.153252	2.779893
C	-1.453693	6.805935	1.116510
C	-2.157061	7.663516	1.952427
H	2.160792	-1.696463	0.717388
H	0.629819	-1.577534	-1.970883
H	3.323335	1.156735	0.010871
H	1.716603	1.717286	-0.441469
H	1.929760	0.659594	0.954317
H	2.439756	0.835570	-2.765276
H	3.890185	0.010754	-2.198912
H	2.626477	-0.888052	-3.039502
H	2.740931	-2.906004	-2.084451
H	-2.525901	-1.023457	0.949519
H	-2.471438	1.135315	1.851487
H	-3.609033	0.632375	-2.262232
H	-4.200280	3.019874	-2.370274
H	-3.948557	4.468308	-0.408394
H	-4.224419	5.396413	3.402993
H	-1.171053	4.785163	0.453583
H	-3.698318	7.811622	3.439214
H	-0.673930	7.193120	0.473281
H	-1.931031	8.721642	1.961074

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	1.727883
F2	C18	1.337605
F3	C18	1.332825
F4	C18	1.337277
O5	C17	1.426672
O5	C15	1.342980
O6	C15	1.203619
O7	C26	1.370507
O7	C23	1.361847
N8	C20	1.148250
C9	C13	1.509754
C9	C12	1.509113
C9	C11	1.513274
C9	C10	1.502999
C10	H32	1.083795
C10	C14	1.462564
C10	C11	1.520642
C11	H33	1.084029
C11	C15	1.473806
C12	H36	1.086896
C12	H34	1.091270
C12	H35	1.091620
C13	H39	1.089121
C13	H37	1.091289
C13	H38	1.091557
C14	H40	1.083301
C14	C16	1.328089
C16	C18	1.494874
C17	C19	1.507893
C17	H41	1.093867
C17	C20	1.464300
C19	C21	1.387274
C19	C22	1.390546
C21	C23	1.389150
C21	H42	1.083190
C22	H43	1.083147
C22	C24	1.385157
C23	C25	1.389131
C24	H44	1.081955
C24	C25	1.387324
C25	H45	1.082378
C26	C28	1.389665
C26	C27	1.386768
C27	C29	1.388110
C27	H46	1.082924
C28	H47	1.083078
C28	C30	1.387106
C29	H48	1.082453
C29	C31	1.387721
C30	C31	1.388859
C30	H49	1.082445
C31	H50	1.082033

Solvation input


CPCM Dielectric	-0.03211864Eh
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	-1928.19008531	Eh
Nuclear Repulsion	3024.10714876	Eh
Electronic Energy	-4952.29723408	Eh
One Electron Energy	-8654.84255333	Eh
Two Electron Energy	3702.54531925	Eh
Potential Energy	-3849.80635577	Eh
Kinetic Energy	1921.61627046	Eh
Virial Ratio	2.00342098
Dispersion correction	-0.023732047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.74956	24.30362	0.55406
y	56.88441	-53.84924	3.03516
z	-1.64096	0.66472	-0.97624
μ [Debye]			8.22548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19008531	Eh
Final Single Point Energy	-1928.21381736
CPCM Dielectric	-0.03211864	Eh
Nuclear Repulsion	3024.10714876	Eh
Dispersion correction	-0.023732047	Eh

Report data

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