Tefluthrin_cis_CONF56_gas

Title:	Tefluthrin_cis_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444391
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_CONF56_gas
Cl	-4.484634	1.944337	0.316592
F	-5.339083	2.071653	-2.544212
F	-3.537917	1.237932	-3.378001
F	-3.469660	3.096569	-2.292500
F	2.347596	1.535988	-0.483954
F	3.652024	-2.728382	0.985827
F	5.528123	-1.614290	2.532879
F	4.214314	2.644077	1.052759
O	0.703173	-1.309746	0.159075
O	-0.569710	-1.528339	-1.663239
C	-2.848802	-2.245412	0.322694
C	-2.885678	-0.744116	0.270089
C	-1.567799	-1.476092	0.523461
C	-3.098780	-3.075635	-0.912369
C	-3.418287	-2.875305	1.573129
C	-3.128034	-0.002680	-0.969694
C	-0.468077	-1.448201	-0.467407
C	-3.798624	1.141397	-1.048302
C	1.875271	-1.235308	-0.653343
C	-4.035580	1.888607	-2.326597
C	2.952015	-0.629703	0.191947
C	3.124834	0.743303	0.250055
C	3.781290	-1.403734	0.989221
C	4.750981	-0.828704	1.787075
C	4.097236	1.317228	1.049679
C	4.933967	0.545319	1.840117
C	5.990405	1.138762	2.721219
H	-3.273995	-0.262896	1.159596
H	-1.219818	-1.409006	1.547362
H	-4.172796	-3.216811	-1.041100
H	-2.703579	-2.647710	-1.827594
H	-2.648556	-4.062505	-0.795288
H	-3.242515	-2.264135	2.459081
H	-4.495885	-3.014166	1.475379
H	-2.969153	-3.853734	1.751034
H	-2.732665	-0.405945	-1.891790
H	1.692187	-0.630488	-1.541010
H	2.153818	-2.233847	-0.992850
H	6.038603	2.218573	2.617703
H	5.794624	0.912074	3.769161
H	6.973006	0.735204	2.478750

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	1.725763
F2	C20	1.334160
F3	C20	1.332853
F4	C20	1.334391
F5	C22	1.330871
F6	C23	1.330945
F7	C24	1.333161
F8	C25	1.332008
O9	C17	1.335468
O9	C19	1.428068
O10	C17	1.202816
C11	C12	1.502670
C11	C13	1.507690
C11	C14	1.509019
C11	C15	1.511511
C12	H28	1.083322
C12	C16	1.464761
C12	C13	1.528657
C13	H29	1.083496
C13	C17	1.480536
C14	H30	1.090877
C14	H31	1.084869
C14	H32	1.091019
C15	H33	1.090567
C15	H34	1.090896
C15	H35	1.091190
C16	H36	1.081296
C16	C18	1.328451
C18	C20	1.499503
C19	C21	1.496880
C19	H37	1.089624
C19	H38	1.090841
C21	C22	1.385059
C21	C23	1.386531
C22	C25	1.383602
C23	C24	1.381134
C24	C26	1.387169
C25	C26	1.385913
C26	C27	1.498191
C27	H39	1.085832
C27	H40	1.089908
C27	H41	1.089566

Total SCF energy

	Value	Units
Total Energy	-1965.97862965	Eh
Nuclear Repulsion	2717.36150048	Eh
Electronic Energy	-4683.34013012	Eh
One Electron Energy	-8114.64995674	Eh
Two Electron Energy	3431.30982661	Eh
Potential Energy	-3925.80922170	Eh
Kinetic Energy	1959.83059205	Eh
Virial Ratio	2.00313703
Dispersion correction	-0.018490544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35319	2.20378	0.85059
y	-27.47312	26.52102	-0.95211
z	12.23660	-10.98797	1.24863
μ [Debye]			4.53915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97862965	Eh
Final Single Point Energy	-1965.99712019
Nuclear Repulsion	2717.36150048	Eh
Dispersion correction	-0.018490544	Eh

Report data

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