Tefluthrin_cis_CONF21_gas

Title:	Tefluthrin_cis_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404295
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_CONF21_gas
Cl	-5.396218	0.802635	0.215296
F	-2.580884	3.471913	0.336851
F	-4.425192	3.376197	1.444039
F	-4.466248	3.518899	-0.699559
F	3.066847	1.125138	1.531793
F	2.562795	-3.389245	0.328317
F	4.178255	-3.000210	-1.766370
F	4.678568	1.503274	-0.533283
O	0.530397	-1.799300	1.702956
O	0.186409	0.206044	0.790051
C	-1.878517	-1.474129	-0.900675
C	-2.670682	-0.724787	0.135326
C	-1.453579	-1.534968	0.550638
C	-1.056373	-0.731445	-1.924583
C	-2.502093	-2.736921	-1.445066
C	-2.698351	0.741746	0.193692
C	-0.190557	-0.915593	1.006979
C	-3.805436	1.473269	0.236177
C	1.816866	-1.375227	2.142537
C	-3.815372	2.970068	0.328358
C	2.757664	-1.144394	0.994608
C	3.321330	0.093205	0.735806
C	3.073650	-2.176643	0.123237
C	3.908955	-1.975740	-0.956453
C	4.166257	0.287800	-0.343545
C	4.479860	-0.738690	-1.218547
C	5.384806	-0.549976	-2.396953
H	-3.606313	-1.196073	0.413780
H	-1.680178	-2.467057	1.055008
H	-0.262618	-1.375981	-2.306371
H	-1.690015	-0.453969	-2.768064
H	-0.590995	0.174787	-1.548072
H	-3.109562	-3.250148	-0.698759
H	-3.145204	-2.510889	-2.296942
H	-1.731677	-3.432785	-1.781551
H	-1.755410	1.269727	0.212180
H	2.173645	-2.188099	2.773348
H	1.736865	-0.480677	2.759522
H	4.846437	-0.712174	-3.330790
H	5.802968	0.451649	-2.424132
H	6.212627	-1.257820	-2.371312

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	1.726492
F2	C20	1.332622
F3	C20	1.334753
F4	C20	1.334717
F5	C22	1.327871
F6	C23	1.331704
F7	C24	1.333427
F8	C25	1.332607
O9	C19	1.424104
O9	C17	1.336075
O10	C17	1.203009
C11	C14	1.508605
C11	C15	1.509918
C11	C12	1.504107
C11	C13	1.513467
C12	H28	1.083998
C12	C13	1.519940
C12	C16	1.467955
C13	H29	1.083756
C13	C17	1.478884
C14	H30	1.091437
C14	H31	1.090851
C14	H32	1.086091
C15	H33	1.090594
C15	H34	1.091043
C15	H35	1.091325
C16	H36	1.080853
C16	C18	1.327617
C18	C20	1.499668
C19	C21	1.502041
C19	H37	1.089025
C19	H38	1.089629
C21	C23	1.387326
C21	C22	1.384323
C22	C25	1.384474
C23	C24	1.379792
C24	C26	1.387414
C25	C26	1.384795
C26	C27	1.497725
C27	H40	1.085749
C27	H39	1.090046
C27	H41	1.089490

Total SCF energy

	Value	Units
Total Energy	-1965.97738508	Eh
Nuclear Repulsion	2798.99099053	Eh
Electronic Energy	-4764.96837561	Eh
One Electron Energy	-8278.14941860	Eh
Two Electron Energy	3513.18104299	Eh
Potential Energy	-3925.82150015	Eh
Kinetic Energy	1959.84411507	Eh
Virial Ratio	2.00312947
Dispersion correction	-0.020202225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.63161	-6.77557	0.85604
y	-23.37763	21.83381	-1.54382
z	-12.58133	12.24121	-0.34012
μ [Debye]			4.56950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97738508	Eh
Final Single Point Energy	-1965.9975873
Nuclear Repulsion	2798.99099053	Eh
Dispersion correction	-0.020202225	Eh

Report data

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