Tefluthrin_cis_CONF8_gas

Title:	Tefluthrin_cis_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463945
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_CONF8_gas
Cl	-1.502506	0.898898	1.759861
F	-2.319215	3.263788	0.107564
F	-2.118394	2.299261	-1.805731
F	-0.395802	2.556310	-0.539101
F	1.229424	-0.777784	2.411854
F	3.124272	-1.307180	-1.850620
F	3.701770	1.281364	-1.924779
F	1.743644	1.848829	2.302854
O	0.413661	-2.797577	0.619428
O	-0.214443	-1.729376	-1.241773
C	-3.089485	-2.635799	-0.520106
C	-2.868249	-1.344684	0.192692
C	-1.854133	-2.474234	0.338212
C	-3.000268	-2.713884	-2.024511
C	-4.143041	-3.554441	0.056515
C	-2.525144	-0.089699	-0.504435
C	-0.496458	-2.285071	-0.214559
C	-1.977625	0.952447	0.106355
C	1.783009	-2.577084	0.306355
C	-1.701225	2.274539	-0.541147
C	2.139264	-1.117726	0.274078
C	1.816860	-0.275909	1.327879
C	2.775005	-0.548123	-0.814007
C	3.072318	0.802243	-0.851547
C	2.088692	1.075981	1.274085
C	2.724700	1.652132	0.184726
C	3.009314	3.122137	0.158963
H	-3.450536	-1.185838	1.095802
H	-1.871813	-2.984547	1.293646
H	-3.966250	-2.453145	-2.460915
H	-2.244002	-2.065664	-2.456892
H	-2.767873	-3.733827	-2.334094
H	-5.126353	-3.315307	-0.351366
H	-3.925083	-4.595388	-0.186439
H	-4.207301	-3.474317	1.142406
H	-2.765850	0.003934	-1.555465
H	2.040523	-3.050902	-0.640854
H	2.330535	-3.089726	1.096732
H	3.475056	3.423161	-0.774563
H	2.090028	3.695166	0.273751
H	3.676148	3.406378	0.972906

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	1.721246
F2	C20	1.334673
F3	C20	1.331846
F4	C20	1.335488
F5	C22	1.331150
F6	C23	1.331436
F7	C24	1.333264
F8	C25	1.332185
O9	C17	1.336605
O9	C19	1.421881
O10	C17	1.201457
C11	C14	1.509070
C11	C15	1.512076
C11	C13	1.512914
C11	C12	1.491310
C12	H28	1.086231
C12	C16	1.476040
C12	C13	1.524956
C13	C17	1.478046
C13	H29	1.083322
C14	H31	1.085855
C14	H32	1.090932
C14	H30	1.091583
C15	H34	1.090918
C15	H35	1.090738
C15	H33	1.091079
C16	C18	1.326239
C16	H36	1.082299
C18	C20	1.497859
C19	H38	1.089625
C19	C21	1.502560
C19	H37	1.089964
C21	C23	1.382947
C21	C22	1.386758
C22	C25	1.379997
C23	C24	1.383218
C24	C26	1.384562
C25	C26	1.386780
C26	C27	1.497526
C27	H39	1.085819
C27	H40	1.089323
C27	H41	1.089937

Total SCF energy

	Value	Units
Total Energy	-1965.97345143	Eh
Nuclear Repulsion	3050.41201352	Eh
Electronic Energy	-5016.38546495	Eh
One Electron Energy	-8781.71226991	Eh
Two Electron Energy	3765.32680496	Eh
Potential Energy	-3925.83600204	Eh
Kinetic Energy	1959.86255061	Eh
Virial Ratio	2.00311803
Dispersion correction	-0.024253431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26626	17.69572	-0.57053
y	-27.94622	26.85504	-1.09118
z	-5.85183	6.14448	0.29264
μ [Debye]			3.21698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97345143	Eh
Final Single Point Energy	-1965.99770486
Nuclear Repulsion	3050.41201352	Eh
Dispersion correction	-0.024253431	Eh

Report data

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