Cyhalothrin_CONF107_gas

Title:	Cyhalothrin_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455693
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_CONF107_gas
Cl	4.264926	-2.632144	-2.738906
F	4.803049	-4.935201	0.340759
F	6.165289	-3.486277	-0.486284
F	5.501173	-5.139555	-1.684795
O	-0.044860	-0.083869	1.212307
O	0.208172	0.102544	-1.006298
O	-4.662498	3.535867	-0.178573
N	-0.125714	2.144905	3.667302
C	0.245499	-3.042636	-0.794899
C	1.645827	-2.526642	-0.979410
C	0.764419	-1.946962	0.109876
C	-0.758811	-2.740518	-1.880068
C	0.018507	-4.386821	-0.142475
C	2.810830	-3.320467	-0.580997
C	0.294458	-0.550585	-0.006164
C	3.952933	-3.433826	-1.248693
C	-0.597897	1.217290	1.269737
C	5.112748	-4.255896	-0.766383
C	-2.090476	1.225716	1.018880
C	-0.320315	1.716258	2.619647
C	-2.664148	2.376965	0.502124
C	-2.877175	0.131572	1.349860
C	-4.041748	2.443077	0.334870
C	-4.246680	0.198200	1.144772
C	-4.836051	1.348203	0.648014
C	-4.204290	4.789441	0.123515
C	-3.831988	5.147006	1.413602
C	-4.177538	5.721567	-0.902436
C	-3.422314	6.447168	1.664743
C	-3.777631	7.021749	-0.633420
C	-3.392606	7.389234	0.646737
H	1.783413	-1.883178	-1.840771
H	0.984408	-2.255269	1.125842
H	-0.564087	-1.804934	-2.397646
H	-0.741468	-3.540792	-2.621097
H	-1.768367	-2.692508	-1.468390
H	-1.008180	-4.457959	0.218619
H	0.175830	-5.192917	-0.860271
H	0.671419	-4.569520	0.709793
H	2.737451	-3.870605	0.348254
H	-0.102520	1.881600	0.553312
H	-2.041936	3.223046	0.234911
H	-2.435612	-0.762902	1.766917
H	-4.868058	-0.651401	1.394056
H	-5.906457	1.406955	0.502815
H	-3.862924	4.423206	2.218097
H	-4.475263	5.426942	-1.900037
H	-3.130825	6.723958	2.669184
H	-3.760982	7.748361	-1.434830
H	-3.075460	8.402592	0.851499

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	1.720688
F2	C18	1.335340
F3	C18	1.333646
F4	C18	1.332369
O5	C17	1.414978
O5	C15	1.348196
O6	C15	1.197619
O7	C26	1.368451
O7	C23	1.357624
N8	C20	1.148559
C9	C10	1.503733
C9	C13	1.511296
C9	C11	1.512745
C9	C12	1.509141
C10	H32	1.083937
C10	C11	1.516395
C10	C14	1.464965
C11	C15	1.477903
C11	H33	1.084267
C12	H35	1.090809
C12	H36	1.091324
C12	H34	1.086794
C13	H39	1.089052
C13	H38	1.090767
C13	H37	1.090658
C14	H40	1.082379
C14	C16	1.327806
C16	C18	1.501197
C17	H41	1.095432
C17	C20	1.465700
C17	C19	1.513536
C19	C22	1.387658
C19	C21	1.386186
C21	H42	1.083699
C21	C23	1.389290
C22	H43	1.081202
C22	C24	1.386378
C23	C25	1.388426
C24	C25	1.384425
C24	H44	1.081700
C25	H45	1.081806
C26	C28	1.386416
C26	C27	1.389527
C27	C29	1.386119
C27	H46	1.082615
C28	C30	1.386639
C28	H47	1.081967
C29	C31	1.387338
C29	H48	1.081887
C30	C31	1.386395
C30	H49	1.081897
C31	H50	1.081390

Total SCF energy

	Value	Units
Total Energy	-1928.16462600	Eh
Nuclear Repulsion	3021.18985573	Eh
Electronic Energy	-4949.35448173	Eh
One Electron Energy	-8648.95631410	Eh
Two Electron Energy	3699.60183238	Eh
Potential Energy	-3849.83573808	Eh
Kinetic Energy	1921.67111208	Eh
Virial Ratio	2.00337910
Dispersion correction	-0.024191332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.30577	48.81253	-1.49325
y	23.38912	-23.82913	-0.44002
z	6.10076	-6.58275	-0.48198
μ [Debye]			4.14220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.164626	Eh
Final Single Point Energy	-1928.18881733
Nuclear Repulsion	3021.18985573	Eh
Dispersion correction	-0.024191332	Eh

Report data

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