Tefluthrin_cis_CONF19_gas

Title:	Tefluthrin_cis_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404297
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_CONF19_gas
Cl	-5.443971	0.672904	0.033644
F	-4.583542	3.454564	-0.750426
F	-2.763486	3.453703	0.399104
F	-4.668571	3.242667	1.383888
F	3.068627	1.195910	1.501904
F	2.630035	-3.362616	0.454683
F	4.347555	-3.070815	-1.559015
F	4.799110	1.481382	-0.503867
O	0.531184	-1.729952	1.675298
O	0.184080	0.250616	0.708481
C	-1.862392	-1.444826	-0.975176
C	-2.670994	-0.740270	0.078426
C	-1.426160	-1.518850	0.471974
C	-1.076338	-0.654980	-1.991710
C	-2.448900	-2.717161	-1.538357
C	-2.751311	0.723764	0.164288
C	-0.182425	-0.871276	0.941047
C	-3.888607	1.409469	0.163504
C	1.795990	-1.281080	2.149359
C	-3.971517	2.900599	0.297920
C	2.786443	-1.093580	1.035681
C	3.363205	0.135844	0.758109
C	3.148230	-2.157674	0.225222
C	4.043203	-2.004569	-0.817884
C	4.263670	0.282102	-0.279616
C	4.624774	-0.778107	-1.096867
C	5.604169	-0.582739	-2.213373
H	-3.588324	-1.247688	0.354630
H	-1.624124	-2.465376	0.960977
H	-0.264802	-1.264100	-2.392855
H	-1.727428	-0.384491	-2.823848
H	-0.639231	0.259435	-1.602076
H	-1.659160	-3.378678	-1.897898
H	-3.028928	-3.266272	-0.796011
H	-3.109535	-2.496405	-2.377922
H	-1.830362	1.284896	0.242671
H	2.129017	-2.064903	2.828001
H	1.687358	-0.362266	2.724828
H	5.266968	0.195889	-2.896739
H	6.577711	-0.279075	-1.828708
H	5.743291	-1.493521	-2.788044

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	1.725847
F2	C20	1.334347
F3	C20	1.332479
F4	C20	1.334999
F5	C22	1.328061
F6	C23	1.331564
F7	C24	1.333711
F8	C25	1.332388
O9	C17	1.336296
O9	C19	1.423360
O10	C17	1.202936
C11	C14	1.508336
C11	C15	1.509967
C11	C12	1.503434
C11	C13	1.513282
C12	H28	1.084092
C12	C13	1.520092
C12	C16	1.468747
C13	H29	1.083617
C13	C17	1.478600
C14	H30	1.091116
C14	H31	1.090659
C14	H32	1.085832
C15	H34	1.090428
C15	H35	1.090890
C15	H33	1.091130
C16	H36	1.081277
C16	C18	1.328019
C18	C20	1.499470
C19	H37	1.088963
C19	C21	1.502142
C19	H38	1.089580
C21	C23	1.385651
C21	C22	1.386068
C22	C25	1.381702
C23	C24	1.382927
C24	C26	1.385736
C25	C26	1.386484
C26	C27	1.497988
C27	H40	1.089937
C27	H39	1.089475
C27	H41	1.085875

Total SCF energy

	Value	Units
Total Energy	-1965.97762267	Eh
Nuclear Repulsion	2787.88474400	Eh
Electronic Energy	-4753.86236667	Eh
One Electron Energy	-8255.92332807	Eh
Two Electron Energy	3502.06096140	Eh
Potential Energy	-3925.81996155	Eh
Kinetic Energy	1959.84233888	Eh
Virial Ratio	2.00313050
Dispersion correction	-0.020039615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53185	-7.62541	0.90645
y	-22.50579	21.02208	-1.48371
z	-12.56651	12.26674	-0.29977
μ [Debye]			4.48460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97762267	Eh
Final Single Point Energy	-1965.99766229
Nuclear Repulsion	2787.884744	Eh
Dispersion correction	-0.020039615	Eh

Report data

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