Cyfluthrin_CONF27_gas

Title:	Cyfluthrin_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454944
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_CONF27_gas
Cl	-4.725778	2.718798	1.321586
Cl	-5.228609	4.563774	-0.837087
F	4.512380	-3.515316	-1.267222
O	1.200371	1.671272	-0.424929
O	-0.143129	0.531232	0.957178
O	2.965751	-3.483598	0.903229
N	3.969333	3.374059	0.192505
C	-2.039705	0.506643	-1.526619
C	-2.478764	1.569847	-0.565455
C	-1.033554	1.526033	-1.027252
C	-2.414135	0.611513	-2.986400
C	-2.006622	-0.919255	-1.032415
C	-3.322988	2.698300	-0.977581
C	0.011169	1.172772	-0.046235
C	-4.292345	3.245513	-0.253992
C	2.322383	1.357349	0.399404
C	2.960098	0.061383	-0.033120
C	3.238409	2.492033	0.273151
C	2.658816	-1.103571	0.660276
C	3.796410	0.013061	-1.141420
C	3.180507	-2.320404	0.245518
C	4.329620	-1.195501	-1.554845
C	4.012704	-2.349539	-0.867290
C	1.706757	-3.805896	1.330054
C	1.613088	-4.516633	2.517219
C	0.567585	-3.492652	0.600889
C	0.368423	-4.918102	2.974928
C	-0.671374	-3.892809	1.076948
C	-0.779288	-4.604679	2.261715
H	-2.629346	1.223618	0.450713
H	-0.730999	2.269647	-1.755575
H	-1.750202	-0.008292	-3.590299
H	-3.434591	0.259972	-3.145737
H	-2.348687	1.626162	-3.376905
H	-1.252051	-1.495669	-1.572218
H	-1.795678	-1.000458	0.030738
H	-2.973848	-1.388926	-1.218991
H	-3.151356	3.134346	-1.953723
H	2.017769	1.290992	1.448162
H	2.004002	-1.070679	1.521997
H	4.047709	0.916590	-1.681611
H	4.987280	-1.250212	-2.411692
H	2.512778	-4.754902	3.068948
H	0.638535	-2.945828	-0.330386
H	0.297959	-5.474928	3.899796
H	-1.558796	-3.648624	0.507907
H	-1.749413	-4.914548	2.625101

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	1.716898
Cl2	C15	1.718837
F3	C23	1.329909
O4	C14	1.343917
O4	C16	1.427229
O5	C14	1.200924
O6	C24	1.367889
O6	C21	1.353412
N7	C18	1.148357
C8	C12	1.509476
C8	C10	1.516860
C8	C11	1.510681
C8	C9	1.499004
C9	C13	1.468322
C9	H30	1.084042
C9	C10	1.517830
C10	C14	1.476020
C10	H31	1.083954
C11	H34	1.089169
C11	H33	1.091009
C11	H32	1.090715
C12	H36	1.086916
C12	H35	1.092254
C12	H37	1.091296
C13	C15	1.327658
C13	H38	1.082796
C16	C18	1.463746
C16	H39	1.094114
C16	C17	1.507742
C17	C20	1.389274
C17	C19	1.388772
C19	H40	1.082786
C19	C21	1.387396
C20	H41	1.082276
C20	C22	1.384144
C21	C23	1.389871
C22	H42	1.081525
C22	C23	1.380207
C24	C25	1.386824
C24	C26	1.388350
C25	H43	1.081952
C25	C27	1.385592
C26	H44	1.082277
C26	C28	1.386282
C27	H45	1.081851
C27	C29	1.387136
C28	H46	1.082105
C28	C29	1.386390
C29	H47	1.081300

Total SCF energy

	Value	Units
Total Energy	-2149.91384463	Eh
Nuclear Repulsion	2936.45903101	Eh
Electronic Energy	-5086.37287564	Eh
One Electron Energy	-8785.72949344	Eh
Two Electron Energy	3699.35661781	Eh
Potential Energy	-4293.44095251	Eh
Kinetic Energy	2143.52710788	Eh
Virial Ratio	2.00297955
Dispersion correction	-0.025307685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22495	-4.17168	-0.94672
y	-22.26186	21.30844	-0.95341
z	-6.94000	6.21798	-0.72202
μ [Debye]			3.87705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91384463	Eh
Final Single Point Energy	-2149.93915231
Nuclear Repulsion	2936.45903101	Eh
Dispersion correction	-0.025307685	Eh

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