Cyfluthrin_CONF83_gas

Title:	Cyfluthrin_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455013
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_CONF83_gas
Cl	-2.866857	5.391193	-2.069578
Cl	-5.533367	4.371710	-1.665959
F	4.917227	-1.917929	2.196497
O	-0.076700	0.226069	-0.917807
O	0.765822	2.283004	-0.655010
O	2.709871	-3.349398	1.888656
N	0.491063	-2.106446	-3.195100
C	-1.612712	2.647208	1.348453
C	-2.016464	3.185239	0.010391
C	-1.446124	1.778420	0.118857
C	-2.667021	2.192108	2.330384
C	-0.418491	3.273783	2.026961
C	-3.417379	3.355247	-0.392217
C	-0.135419	1.504624	-0.502185
C	-3.867289	4.256054	-1.258414
C	1.133500	-0.186399	-1.543335
C	2.155857	-0.652081	-0.537996
C	0.757725	-1.261200	-2.464725
C	1.933868	-1.817838	0.187468
C	3.300588	0.097362	-0.316704
C	2.866858	-2.251430	1.114888
C	4.237588	-0.326366	0.613761
C	4.018665	-1.493358	1.312377
C	2.167367	-4.493414	1.368971
C	1.361845	-5.241179	2.214258
C	2.443820	-4.932406	0.081207
C	0.832587	-6.440966	1.765856
C	1.897627	-6.129230	-0.356679
C	1.092391	-6.888223	0.479013
H	-1.324365	3.906276	-0.409127
H	-2.156327	0.964428	0.030435
H	-2.225334	1.522545	3.069438
H	-3.086899	3.045940	2.864330
H	-3.491223	1.653161	1.864188
H	0.092922	2.547129	2.660468
H	0.308197	3.677327	1.327527
H	-0.755348	4.090392	2.667438
H	-4.158322	2.692558	0.037512
H	1.552834	0.630708	-2.138205
H	1.036992	-2.403933	0.022643
H	3.464186	1.016428	-0.862671
H	5.139850	0.241984	0.794140
H	1.162389	-4.884161	3.216080
H	3.080024	-4.355804	-0.577701
H	0.207745	-7.025240	2.428114
H	2.110718	-6.469500	-1.361162
H	0.673134	-7.822121	0.130753

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	1.716797
Cl2	C15	1.719094
F3	C23	1.330166
O4	C14	1.345694
O4	C16	1.423376
O5	C14	1.200611
O6	C21	1.352367
O6	C24	1.368633
N7	C18	1.148476
C8	C9	1.497632
C8	C12	1.509680
C8	C11	1.510918
C8	C10	1.514744
C9	C13	1.467501
C9	H30	1.083924
C9	C10	1.521904
C10	C14	1.476010
C10	H31	1.083877
C11	H32	1.090689
C11	H34	1.089546
C11	H33	1.091066
C12	H37	1.091116
C12	H36	1.086338
C12	H35	1.091284
C13	C15	1.328220
C13	H38	1.082968
C16	C18	1.464706
C16	H39	1.094246
C16	C17	1.507574
C17	C20	1.386017
C17	C19	1.390887
C19	C21	1.385128
C19	H40	1.084002
C20	C22	1.386824
C20	H41	1.081447
C21	C23	1.392959
C22	H42	1.081497
C22	C23	1.377629
C24	C25	1.386553
C24	C26	1.388336
C25	H43	1.082078
C25	C27	1.385881
C26	H44	1.082305
C26	C28	1.386528
C27	C29	1.386904
C27	H45	1.081845
C28	C29	1.386671
C28	H46	1.081747
C29	H47	1.081308

Total SCF energy

	Value	Units
Total Energy	-2149.91425245	Eh
Nuclear Repulsion	2857.47737754	Eh
Electronic Energy	-5007.39162999	Eh
One Electron Energy	-8628.16430030	Eh
Two Electron Energy	3620.77267031	Eh
Potential Energy	-4293.43593017	Eh
Kinetic Energy	2143.52167771	Eh
Virial Ratio	2.00298228
Dispersion correction	-0.023186635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25580	-7.40016	-0.14436
y	-18.55460	18.74988	0.19528
z	18.46811	-17.32973	1.13838
μ [Debye]			2.95864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91425245	Eh
Final Single Point Energy	-2149.93743909
Nuclear Repulsion	2857.47737754	Eh
Dispersion correction	-0.023186635	Eh

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