Tefluthrin_cis_CONF54_gas

Title:	Tefluthrin_cis_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408428
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_CONF54_gas
Cl	-4.478548	1.882475	0.438246
F	-5.041952	2.243786	-2.476754
F	-3.099547	1.632151	-3.177133
F	-3.299197	3.361987	-1.910186
F	1.698862	0.845952	-0.326445
F	4.283000	-2.824336	1.044912
F	5.937389	-1.171630	2.330825
F	3.341900	2.498130	0.974733
O	0.740081	-1.903211	0.284993
O	-0.426918	-1.518782	-1.590548
C	-2.871702	-2.205296	0.228635
C	-2.743318	-0.709274	0.302020
C	-1.526187	-1.594892	0.543041
C	-3.136240	-2.894558	-1.087232
C	-3.565447	-2.874857	1.391560
C	-2.882115	0.148365	-0.879277
C	-0.384867	-1.653940	-0.397169
C	-3.603581	1.263526	-0.915594
C	1.981692	-1.925339	-0.415518
C	-3.757906	2.128583	-2.130552
C	2.943447	-1.033325	0.310924
C	2.741198	0.337714	0.325968
C	4.037604	-1.515370	1.009700
C	4.894513	-0.659474	1.677568
C	3.594207	1.190470	0.999731
C	4.696567	0.712044	1.692416
C	5.627540	1.614146	2.443312
H	-3.122098	-0.266796	1.215603
H	-1.223700	-1.653712	1.581708
H	-2.798034	-3.930932	-1.040651
H	-4.209707	-2.906775	-1.280804
H	-2.648713	-2.431783	-1.939371
H	-3.228850	-3.907299	1.499438
H	-3.373596	-2.362977	2.335061
H	-4.645151	-2.889504	1.236340
H	-2.368625	-0.141233	-1.785877
H	1.851842	-1.596186	-1.446723
H	2.342633	-2.952666	-0.437548
H	6.667378	1.358671	2.247330
H	5.481747	2.655439	2.171260
H	5.466348	1.526178	3.518364

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	1.726716
F2	C20	1.334879
F3	C20	1.332371
F4	C20	1.334264
F5	C22	1.330569
F6	C23	1.332235
F7	C24	1.332906
F8	C25	1.332013
O9	C17	1.339025
O9	C19	1.425764
O10	C17	1.201744
C11	C12	1.503313
C11	C13	1.510581
C11	C14	1.508830
C11	C15	1.510625
C12	H28	1.083464
C12	C16	1.466381
C12	C13	1.524408
C13	H29	1.083415
C13	C17	1.479896
C14	H31	1.090849
C14	H32	1.085350
C14	H30	1.091157
C15	H34	1.090423
C15	H35	1.090903
C15	H33	1.091271
C16	H36	1.081417
C16	C18	1.328690
C18	C20	1.499421
C19	H37	1.090223
C19	H38	1.089112
C19	C21	1.499460
C21	C23	1.384859
C21	C22	1.385958
C22	C25	1.381584
C23	C24	1.383076
C24	C26	1.385808
C25	C26	1.387048
C26	C27	1.498113
C27	H39	1.088549
C27	H40	1.086075
C27	H41	1.090623

Total SCF energy

	Value	Units
Total Energy	-1965.97747901	Eh
Nuclear Repulsion	2744.38692405	Eh
Electronic Energy	-4710.36440306	Eh
One Electron Energy	-8168.84162655	Eh
Two Electron Energy	3458.47722348	Eh
Potential Energy	-3925.80341096	Eh
Kinetic Energy	1959.82593195	Eh
Virial Ratio	2.00313882
Dispersion correction	-0.018914723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78954	3.55097	0.76143
y	-26.98999	25.95333	-1.03665
z	10.10331	-8.96767	1.13565
μ [Debye]			4.36133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97747901	Eh
Final Single Point Energy	-1965.99639373
Nuclear Repulsion	2744.38692405	Eh
Dispersion correction	-0.018914723	Eh

Report data

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