Tefluthrin_cis_CONF55_gas

Title:	Tefluthrin_cis_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407178
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_CONF55_gas
Cl	-4.525934	1.968368	0.456714
F	-3.574667	3.167279	-2.179800
F	-5.467288	2.169874	-2.352063
F	-3.721332	1.322087	-3.281725
F	2.450906	1.486108	-0.619525
F	3.544453	-2.794319	0.965551
F	5.481015	-1.730196	2.481268
F	4.376516	2.543539	0.885379
O	0.687799	-1.318290	0.112670
O	-0.628285	-1.451050	-1.688371
C	-2.866748	-2.198394	0.339440
C	-2.898098	-0.695994	0.313622
C	-1.577913	-1.436229	0.520744
C	-3.149081	-3.004764	-0.904560
C	-3.406802	-2.849564	1.591901
C	-3.180275	0.065827	-0.905370
C	-0.499468	-1.406064	-0.493312
C	-3.870481	1.200432	-0.943220
C	1.848496	-1.264820	-0.716825
C	-4.157822	1.966907	-2.199973
C	2.951533	-0.686617	0.114185
C	3.190786	0.677330	0.135294
C	3.742056	-1.478492	0.933207
C	4.739687	-0.929917	1.715068
C	4.191258	1.224845	0.919300
C	4.988749	0.434792	1.731592
C	6.071515	0.999890	2.599450
H	-3.260566	-0.230030	1.221912
H	-1.205921	-1.388934	1.537261
H	-4.226195	-3.141463	-1.009576
H	-2.775979	-2.559944	-1.821090
H	-2.698434	-3.994497	-0.817943
H	-2.946057	-3.825845	1.748990
H	-3.220341	-2.248142	2.482048
H	-4.484509	-2.996915	1.512336
H	-2.804681	-0.315274	-1.845117
H	1.665856	-0.653550	-1.599872
H	2.100187	-2.268465	-1.062793
H	7.038697	0.563959	2.350955
H	6.152971	2.076895	2.488729
H	5.878256	0.785974	3.650388

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	1.726024
F2	C20	1.334680
F3	C20	1.333802
F4	C20	1.332855
F5	C22	1.330900
F6	C23	1.330975
F7	C24	1.333070
F8	C25	1.332075
O9	C19	1.427634
O9	C17	1.335860
O10	C17	1.202823
C11	C12	1.502949
C11	C13	1.508265
C11	C14	1.509132
C11	C15	1.511403
C12	H28	1.083280
C12	C16	1.464902
C12	C13	1.527657
C13	H29	1.083477
C13	C17	1.480629
C14	H30	1.090821
C14	H31	1.084941
C14	H32	1.090943
C15	H34	1.090338
C15	H35	1.090640
C15	H33	1.090911
C16	H36	1.081403
C16	C18	1.328588
C18	C20	1.499826
C19	H37	1.089395
C19	C21	1.497193
C19	H38	1.091030
C21	C23	1.386647
C21	C22	1.384933
C22	C25	1.383973
C23	C24	1.381126
C24	C26	1.387348
C25	C26	1.385638
C26	C27	1.498298
C27	H40	1.085741
C27	H41	1.089761
C27	H39	1.089599

Total SCF energy

	Value	Units
Total Energy	-1965.97851864	Eh
Nuclear Repulsion	2713.03810852	Eh
Electronic Energy	-4679.01662716	Eh
One Electron Energy	-8105.99483730	Eh
Two Electron Energy	3426.97821014	Eh
Potential Energy	-3925.80572787	Eh
Kinetic Energy	1959.82720923	Eh
Virial Ratio	2.00313870
Dispersion correction	-0.018476490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86797	1.76287	0.89490
y	-27.46384	26.46963	-0.99421
z	11.72038	-10.50917	1.21121
μ [Debye]			4.58674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97851864	Eh
Final Single Point Energy	-1965.99699513
Nuclear Repulsion	2713.03810852	Eh
Dispersion correction	-0.018476490	Eh

Report data

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