Tefluthrin_cis_CONF11_gas

Title:	Tefluthrin_cis_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407193
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_CONF11_gas
Cl	-1.603986	1.132173	1.313160
F	-2.015108	3.252164	-0.799941
F	-1.631266	1.961296	-2.479660
F	-0.089022	2.332527	-1.023775
F	3.129028	-1.331656	-1.384043
F	0.984654	-0.671281	2.741541
F	1.511192	1.935685	2.596111
F	3.697827	1.264622	-1.503098
O	0.260513	-2.731195	0.899218
O	-0.120705	-1.893207	-1.137433
C	-3.094630	-2.636812	-0.637576
C	-2.893320	-1.268521	-0.080582
C	-1.951259	-2.399312	0.323969
C	-2.851515	-2.917800	-2.100068
C	-4.242224	-3.438276	-0.066474
C	-2.404404	-0.141097	-0.897723
C	-0.534524	-2.310814	-0.089557
C	-1.865853	0.953609	-0.378893
C	1.659784	-2.538356	0.733159
C	-1.399907	2.130710	-1.179093
C	2.024347	-1.081546	0.674949
C	2.720881	-0.542789	-0.393777
C	1.642845	-0.208318	1.680884
C	1.927648	1.141316	1.610210
C	3.020684	0.804849	-0.450709
C	2.632519	1.683358	0.548145
C	2.938863	3.147232	0.472280
H	-3.559864	-0.965204	0.721486
H	-2.091460	-2.777515	1.329363
H	-2.015181	-2.368184	-2.521692
H	-2.649306	-3.979308	-2.249120
H	-3.747481	-2.672905	-2.673423
H	-5.164111	-3.233340	-0.612866
H	-4.041457	-4.508094	-0.140188
H	-4.422079	-3.206866	0.984086
H	-2.508273	-0.196143	-1.973307
H	2.019865	-3.057921	-0.154436
H	2.108008	-3.012838	1.605149
H	3.890350	3.329280	-0.021625
H	2.166945	3.670699	-0.092563
H	2.983348	3.595176	1.461649

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	1.721483
F2	C20	1.334124
F3	C20	1.331804
F4	C20	1.335393
F5	C22	1.330234
F6	C23	1.331369
F7	C24	1.332839
F8	C25	1.333205
O9	C17	1.336593
O9	C19	1.422224
O10	C17	1.201535
C11	C14	1.508954
C11	C15	1.511778
C11	C13	1.512704
C11	C12	1.490969
C12	H28	1.086092
C12	C16	1.475752
C12	C13	1.526378
C13	C17	1.478504
C13	H29	1.083287
C14	H30	1.085955
C14	H31	1.090827
C14	H32	1.091542
C15	H34	1.090987
C15	H35	1.090676
C15	H33	1.091063
C16	H36	1.081989
C16	C18	1.325746
C18	C20	1.497662
C19	H38	1.089222
C19	C21	1.502861
C19	H37	1.089693
C21	C22	1.384772
C21	C23	1.385632
C22	C25	1.381757
C23	C24	1.381166
C24	C26	1.385148
C25	C26	1.385698
C26	C27	1.497508
C27	H41	1.086961
C27	H40	1.090377
C27	H39	1.087387

Total SCF energy

	Value	Units
Total Energy	-1965.97424193	Eh
Nuclear Repulsion	3061.58265905	Eh
Electronic Energy	-5027.55690098	Eh
One Electron Energy	-8804.02277053	Eh
Two Electron Energy	3776.46586955	Eh
Potential Energy	-3925.84181013	Eh
Kinetic Energy	1959.86756820	Eh
Virial Ratio	2.00311586
Dispersion correction	-0.024576278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02874	18.34593	-0.68281
y	-27.83746	26.83001	-1.00744
z	-4.12372	4.48340	0.35968
μ [Debye]			3.22573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97424193	Eh
Final Single Point Energy	-1965.99881821
Nuclear Repulsion	3061.58265905	Eh
Dispersion correction	-0.024576278	Eh

Report data

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