Cyfluthrin_CONF157_gas

Title:	Cyfluthrin_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454905
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF157_gas
Cl	-2.147987	4.266932	0.708163
Cl	-4.563844	5.105878	-0.630764
F	3.962413	-3.574597	-1.839289
O	0.846978	1.509304	-0.205699
O	-0.488406	0.307179	1.131425
O	2.558706	-3.794255	0.404719
N	3.685255	3.068739	0.525495
C	-2.405771	0.441416	-1.341718
C	-2.832862	1.428042	-0.307756
C	-1.397866	1.431105	-0.773926
C	-2.796020	0.680220	-2.781012
C	-2.346278	-1.020907	-0.974516
C	-3.716603	2.567459	-0.640109
C	-0.343022	1.005549	0.164815
C	-3.501317	3.814589	-0.242936
C	1.986430	1.085396	0.538686
C	2.577529	-0.156348	-0.077829
C	2.926847	2.206522	0.520896
C	2.291535	-1.392588	0.486613
C	3.341508	-0.078534	-1.234780
C	2.758524	-2.557319	-0.105925
C	3.819457	-1.235196	-1.825913
C	3.518015	-2.459483	-1.266566
C	1.372739	-4.090294	1.020933
C	0.149573	-3.714795	0.481773
C	1.433327	-4.831099	2.190566
C	-1.017979	-4.081255	1.131854
C	0.256491	-5.200990	2.823689
C	-0.971900	-4.823433	2.302855
H	-2.974838	1.019354	0.690064
H	-1.105295	2.225575	-1.450289
H	-2.817897	1.739009	-3.040032
H	-2.090766	0.190493	-3.453671
H	-3.786019	0.267392	-2.984609
H	-1.599274	-1.539545	-1.578985
H	-2.108425	-1.187391	0.073141
H	-3.311971	-1.487222	-1.177898
H	-4.611450	2.375121	-1.220495
H	1.714112	0.895127	1.580955
H	1.692052	-1.452987	1.386343
H	3.578382	0.880971	-1.675774
H	4.420332	-1.195034	-2.724279
H	0.103995	-3.142921	-0.436100
H	2.396090	-5.117504	2.592606
H	-1.971065	-3.786886	0.712486
H	0.304047	-5.782375	3.734791
H	-1.887159	-5.107554	2.803699

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	C15	1.714849
Cl2	C15	1.716625
F3	C23	1.330030
O4	C14	1.344303
O4	C16	1.425538
O5	C14	1.201329
O6	C21	1.353032
O6	C24	1.368896
N7	C18	1.148313
C8	C11	1.510261
C8	C10	1.522414
C8	C9	1.491615
C8	C12	1.508895
C9	C13	1.479773
C9	H30	1.087579
C9	C10	1.508820
C10	C14	1.474798
C10	H31	1.083627
C11	H32	1.090231
C11	H34	1.091777
C11	H33	1.090727
C12	H36	1.087141
C12	H35	1.091963
C12	H37	1.091502
C13	C15	1.326434
C13	H38	1.083786
C16	C17	1.507122
C16	H39	1.093931
C16	C18	1.463429
C17	C19	1.388768
C17	C20	1.388616
C19	H40	1.082840
C19	C21	1.387724
C20	H41	1.082236
C20	C22	1.384103
C21	C23	1.390498
C22	H42	1.081538
C22	C23	1.379353
C24	C25	1.388462
C24	C26	1.385823
C25	H43	1.082408
C25	C27	1.385668
C26	H44	1.081932
C26	C28	1.386581
C27	C29	1.387153
C27	H45	1.082079
C28	H46	1.081840
C28	C29	1.386637
C29	H47	1.081327

Total SCF energy

	Value	Units
Total Energy	-2149.91198930	Eh
Nuclear Repulsion	2982.59493060	Eh
Electronic Energy	-5132.50691990	Eh
One Electron Energy	-8878.21784936	Eh
Two Electron Energy	3745.71092945	Eh
Potential Energy	-4293.45386510	Eh
Kinetic Energy	2143.54187580	Eh
Virial Ratio	2.00297177
Dispersion correction	-0.026449607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25558	5.75098	-1.50461
y	-28.34036	27.26084	-1.07952
z	-3.89715	3.35129	-0.54586
μ [Debye]			4.90717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9119893	Eh
Final Single Point Energy	-2149.93843891
Nuclear Repulsion	2982.5949306	Eh
Dispersion correction	-0.026449607	Eh

Report data

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