Tefluthrin_cis_CONF27_gas

Title:	Tefluthrin_cis_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408434
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_CONF27_gas
Cl	-5.558461	-0.971440	0.211407
F	-6.300186	1.649748	-1.040817
F	-4.556482	2.729593	-0.381139
F	-5.928625	1.902636	1.058832
F	3.703257	-0.751141	-1.599207
F	3.167469	1.051567	2.701139
F	5.435940	-0.132641	3.475484
F	5.959303	-1.942774	-0.822935
O	1.100277	-0.193488	0.061390
O	-0.395465	1.284147	-0.682616
C	-1.799329	-1.372970	-1.649738
C	-2.513287	-0.946842	-0.396016
C	-0.998482	-1.028500	-0.411875
C	-1.799523	-0.465663	-2.855390
C	-1.862639	-2.837513	-2.008780
C	-3.258535	0.317661	-0.348081
C	-0.114355	0.157308	-0.367131
C	-4.561946	0.400053	-0.109549
C	2.093034	0.832122	0.081203
C	-5.337442	1.682210	-0.116304
C	3.371457	0.191530	0.523974
C	4.115989	-0.590998	-0.343918
C	3.845003	0.319805	1.819988
C	5.018956	-0.290444	2.219631
C	5.288460	-1.203227	0.059104
C	5.771462	-1.066236	1.351450
C	7.039703	-1.718485	1.809790
H	-2.974384	-1.755216	0.160051
H	-0.591007	-1.881361	0.118054
H	-2.716229	-0.621208	-3.425787
H	-1.737228	0.591363	-2.613839
H	-0.958867	-0.705229	-3.508190
H	-2.763871	-3.048998	-2.586244
H	-1.001816	-3.124093	-2.615097
H	-1.876742	-3.477560	-1.126236
H	-2.725764	1.238507	-0.541005
H	1.799962	1.633727	0.759071
H	2.203024	1.272669	-0.911178
H	7.561762	-2.199674	0.988065
H	7.716015	-0.989129	2.253749
H	6.835797	-2.477482	2.565173

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	1.725412
F2	C20	1.335161
F3	C20	1.333059
F4	C20	1.333803
F5	C22	1.331069
F6	C23	1.330772
F7	C24	1.332646
F8	C25	1.332274
O9	C19	1.427528
O9	C17	1.334923
O10	C17	1.203462
C11	C15	1.509240
C11	C12	1.504374
C11	C13	1.514041
C11	C14	1.508908
C12	C13	1.517087
C12	H28	1.084108
C12	C16	1.468557
C13	H29	1.083620
C13	C17	1.479805
C14	H30	1.090824
C14	H31	1.086062
C14	H32	1.090982
C15	H35	1.090295
C15	H33	1.091059
C15	H34	1.091222
C16	C18	1.327617
C16	H36	1.081213
C18	C20	1.498455
C19	C21	1.496920
C19	H38	1.091329
C19	H37	1.089939
C21	C23	1.385768
C21	C22	1.385610
C22	C25	1.382729
C23	C24	1.382130
C24	C26	1.386310
C25	C26	1.386440
C26	C27	1.497978
C27	H40	1.089246
C27	H41	1.090072
C27	H39	1.085965

Total SCF energy

	Value	Units
Total Energy	-1965.97875229	Eh
Nuclear Repulsion	2681.50558562	Eh
Electronic Energy	-4647.48433791	Eh
One Electron Energy	-8042.82672815	Eh
Two Electron Energy	3395.34239023	Eh
Potential Energy	-3925.81538442	Eh
Kinetic Energy	1959.83663212	Eh
Virial Ratio	2.00313400
Dispersion correction	-0.018726487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03544	-12.36435	1.67109
y	-16.94719	15.70998	-1.23721
z	-13.81216	13.65361	-0.15854
μ [Debye]			5.30034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97875229	Eh
Final Single Point Energy	-1965.99747878
Nuclear Repulsion	2681.50558562	Eh
Dispersion correction	-0.018726487	Eh

Report data

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