Tefluthrin_cis_CONF20_gas

Title:	Tefluthrin_cis_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408438
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_CONF20_gas
Cl	-5.349403	0.802348	0.202515
F	-4.367711	3.390410	1.408046
F	-4.414275	3.497972	-0.736989
F	-2.526213	3.462833	0.294339
F	3.090648	1.037102	1.626697
F	2.517544	-3.396600	0.177392
F	3.992056	-2.868766	-1.988034
F	4.562545	1.552929	-0.510121
O	0.554385	-1.890274	1.722486
O	0.186647	0.178907	0.974876
C	-1.785499	-1.472881	-0.874155
C	-2.623191	-0.733409	0.135011
C	-1.433900	-1.556076	0.595936
C	-0.906361	-0.717847	-1.840256
C	-2.388799	-2.719104	-1.475028
C	-2.650669	0.732526	0.197914
C	-0.178819	-0.959690	1.103885
C	-3.756734	1.466471	0.226520
C	1.860212	-1.502746	2.140576
C	-3.761884	2.964181	0.298036
C	2.746853	-1.195698	0.967231
C	3.293032	0.058179	0.753134
C	3.011434	-2.170369	0.015865
C	3.776368	-1.898201	-1.099464
C	4.067537	0.324361	-0.363338
C	4.326223	-0.643362	-1.319514
C	5.154926	-0.374128	-2.537559
H	-3.573182	-1.204081	0.360757
H	-1.688157	-2.495036	1.073858
H	-0.100276	-1.362425	-2.195301
H	-1.493370	-0.416221	-2.708768
H	-0.451047	0.175935	-1.423156
H	-1.607374	-3.412905	-1.789355
H	-3.035060	-3.243675	-0.770706
H	-2.987984	-2.469899	-2.352137
H	-1.708013	1.259736	0.225671
H	2.238271	-2.360250	2.695058
H	1.813407	-0.653900	2.822110
H	4.572592	-0.525404	-3.446320
H	5.529699	0.644875	-2.548736
H	6.011736	-1.045835	-2.583878

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	1.725755
F2	C20	1.334474
F3	C20	1.334850
F4	C20	1.332498
F5	C22	1.327540
F6	C23	1.331789
F7	C24	1.333445
F8	C25	1.332651
O9	C17	1.336504
O9	C19	1.424837
O10	C17	1.202752
C11	C14	1.508745
C11	C15	1.509335
C11	C12	1.505644
C11	C13	1.513840
C12	H28	1.083963
C12	C13	1.517777
C12	C16	1.467541
C13	C17	1.479499
C13	H29	1.083837
C14	H31	1.090812
C14	H32	1.086338
C14	H30	1.091472
C15	H34	1.090366
C15	H35	1.091076
C15	H33	1.091232
C16	H36	1.080426
C16	C18	1.327732
C18	C20	1.499425
C19	H38	1.089596
C19	H37	1.088895
C19	C21	1.502381
C21	C23	1.387474
C21	C22	1.384325
C22	C25	1.384637
C23	C24	1.379550
C24	C26	1.387582
C25	C26	1.384803
C26	C27	1.497621
C27	H40	1.085793
C27	H39	1.089883
C27	H41	1.089706

Total SCF energy

	Value	Units
Total Energy	-1965.97703594	Eh
Nuclear Repulsion	2812.01694965	Eh
Electronic Energy	-4777.99398559	Eh
One Electron Energy	-8304.17235342	Eh
Two Electron Energy	3526.17836783	Eh
Potential Energy	-3925.82341473	Eh
Kinetic Energy	1959.84637880	Eh
Virial Ratio	2.00312813
Dispersion correction	-0.020574975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.03965	-7.16001	0.87963
y	-23.15753	21.60385	-1.55368
z	-12.41678	12.01708	-0.39970
μ [Debye]			4.65047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97703594	Eh
Final Single Point Energy	-1965.99761091
Nuclear Repulsion	2812.01694965	Eh
Dispersion correction	-0.020574975	Eh

Report data

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