Tefluthrin_cis_CONF5_gas

Title:	Tefluthrin_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463932
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF5_gas
Cl	-1.660974	1.140599	1.361740
F	-0.110066	2.400317	-0.915579
F	-2.074540	3.254987	-0.759585
F	-1.586070	1.983425	-2.426733
F	3.316847	-1.437368	-1.343528
F	0.920147	-0.620600	2.614996
F	1.478472	1.983625	2.406286
F	3.944304	1.136490	-1.495822
O	0.299818	-2.751750	0.872354
O	-0.075891	-1.908735	-1.162770
C	-3.054269	-2.640448	-0.678725
C	-2.849890	-1.285752	-0.089362
C	-1.911578	-2.429615	0.289078
C	-2.810545	-2.889599	-2.147155
C	-4.208904	-3.448148	-0.130451
C	-2.358244	-0.142431	-0.880752
C	-0.492962	-2.332410	-0.118675
C	-1.864435	0.962091	-0.338275
C	1.699798	-2.561858	0.712135
C	-1.407560	2.156213	-1.118037
C	2.075378	-1.108518	0.626736
C	2.850351	-0.613509	-0.407225
C	1.641401	-0.197723	1.579265
C	1.940931	1.145637	1.478704
C	3.175563	0.728957	-0.485824
C	2.721114	1.645073	0.447315
C	3.037404	3.106275	0.365402
H	-3.516198	-0.999752	0.719041
H	-2.054759	-2.828599	1.286011
H	-1.971720	-2.334468	-2.556089
H	-2.611453	-3.948293	-2.318604
H	-3.705103	-2.629390	-2.715920
H	-4.386457	-3.247970	0.926999
H	-5.128724	-3.216207	-0.669611
H	-4.019747	-4.517194	-0.238224
H	-2.422215	-0.192640	-1.959535
H	2.064899	-3.101062	-0.161821
H	2.140404	-3.020146	1.597005
H	3.737370	3.319359	-0.437230
H	2.132830	3.686114	0.181983
H	3.474635	3.466261	1.296130

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	C18	1.721427
F2	C20	1.335690
F3	C20	1.334412
F4	C20	1.332069
F5	C22	1.331550
F6	C23	1.331079
F7	C24	1.332854
F8	C25	1.333095
O9	C17	1.336594
O9	C19	1.421856
O10	C17	1.201492
C11	C14	1.509226
C11	C15	1.512007
C11	C13	1.512229
C11	C12	1.491416
C12	H28	1.085946
C12	C16	1.474855
C12	C13	1.527111
C13	C17	1.479251
C13	H29	1.083312
C14	H30	1.085829
C14	H31	1.090810
C14	H32	1.091529
C15	H35	1.090988
C15	H33	1.090778
C15	H34	1.091127
C16	H36	1.081844
C16	C18	1.325933
C18	C20	1.497562
C19	H38	1.089567
C19	C21	1.503513
C19	H37	1.089880
C21	C22	1.383724
C21	C23	1.387514
C22	C25	1.383530
C23	C24	1.380017
C24	C26	1.386321
C25	C26	1.384392
C26	C27	1.497284
C27	H41	1.089502
C27	H39	1.086083
C27	H40	1.090005

Total SCF energy

	Value	Units
Total Energy	-1965.97399084	Eh
Nuclear Repulsion	3054.40954490	Eh
Electronic Energy	-5020.38353574	Eh
One Electron Energy	-8789.67316618	Eh
Two Electron Energy	3769.28963044	Eh
Potential Energy	-3925.82947173	Eh
Kinetic Energy	1959.85548089	Eh
Virial Ratio	2.00312192
Dispersion correction	-0.024370149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71837	18.06571	-0.65266
y	-27.92008	26.89524	-1.02484
z	-4.67999	5.04422	0.36423
μ [Debye]			3.22411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97399084	Eh
Final Single Point Energy	-1965.99836099
Nuclear Repulsion	3054.4095449	Eh
Dispersion correction	-0.024370149	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License