Tefluthrin_cis_CONF72_gas

Title:	Tefluthrin_cis_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444388
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF72_gas
Cl	-5.219104	0.880251	0.953691
F	-4.227124	1.902211	-2.655087
F	-4.751021	3.170358	-0.994247
F	-6.164180	1.731697	-1.732493
F	3.521510	-2.244733	-0.561862
F	2.977147	2.201109	0.852454
F	5.071287	1.951887	2.463816
F	5.630468	-2.496497	1.064134
O	0.904083	-0.517772	-0.073421
O	-0.452873	-0.161452	-1.808633
C	-2.298605	-2.219904	-0.325590
C	-2.752444	-0.865999	0.144842
C	-1.272984	-1.234826	0.182959
C	-2.378257	-2.596925	-1.784627
C	-2.592712	-3.380766	0.596303
C	-3.285659	0.139134	-0.778860
C	-0.275277	-0.583103	-0.695643
C	-4.332457	0.916629	-0.527037
C	1.979542	0.091069	-0.788852
C	-4.868878	1.935647	-1.487134
C	3.187105	-0.013928	0.089434
C	3.894313	-1.204084	0.179550
C	3.616367	1.033946	0.885948
C	4.711151	0.903444	1.724032
C	4.984169	-1.331973	1.015765
C	5.421033	-0.282553	1.812541
C	6.602003	-0.452034	2.718232
H	-3.206180	-0.851235	1.128637
H	-0.894283	-1.437832	1.177638
H	-3.380239	-2.964895	-2.010283
H	-2.158871	-1.783319	-2.468731
H	-1.675081	-3.402662	-2.000712
H	-1.878498	-4.190427	0.438468
H	-2.543127	-3.094777	1.647510
H	-3.592462	-3.774772	0.407514
H	-2.800094	0.261461	-1.736908
H	1.744662	1.131175	-1.015887
H	2.142625	-0.419500	-1.739255
H	6.403506	-1.208805	3.477231
H	7.480526	-0.773130	2.159579
H	6.851053	0.473352	3.228870

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	1.726274
F2	C20	1.333072
F3	C20	1.334668
F4	C20	1.334018
F5	C22	1.331024
F6	C23	1.331162
F7	C24	1.332746
F8	C25	1.332726
O9	C17	1.335035
O9	C19	1.427985
O10	C17	1.203361
C11	C12	1.503441
C11	C13	1.510265
C11	C14	1.509065
C11	C15	1.511286
C12	C16	1.465550
C12	H28	1.083488
C12	C13	1.525217
C13	H29	1.083518
C13	C17	1.480575
C14	H30	1.091004
C14	H31	1.085395
C14	H32	1.091037
C15	H34	1.090543
C15	H35	1.091046
C15	H33	1.091130
C16	C18	1.328043
C16	H36	1.081015
C18	C20	1.499310
C19	C21	1.496870
C19	H37	1.090199
C19	H38	1.091120
C21	C23	1.384464
C21	C22	1.387348
C22	C25	1.379637
C23	C24	1.384907
C24	C26	1.385047
C25	C26	1.388159
C26	C27	1.497895
C27	H40	1.089495
C27	H39	1.090038
C27	H41	1.085871

Total SCF energy

	Value	Units
Total Energy	-1965.97925983	Eh
Nuclear Repulsion	2690.40233393	Eh
Electronic Energy	-4656.38159377	Eh
One Electron Energy	-8060.65042050	Eh
Two Electron Energy	3404.26882673	Eh
Potential Energy	-3925.80282994	Eh
Kinetic Energy	1959.82357010	Eh
Virial Ratio	2.00314094
Dispersion correction	-0.018469082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.59754	-6.28850	1.30904
y	-27.70507	26.42635	-1.27872
z	2.51106	-1.68305	0.82801
μ [Debye]			5.10535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97925983	Eh
Final Single Point Energy	-1965.99772891
Nuclear Repulsion	2690.40233393	Eh
Dispersion correction	-0.018469082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License