Tefluthrin_cis_CONF77_gas

Title:	Tefluthrin_cis_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415237
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_CONF77_gas
Cl	-5.490582	0.453526	-0.593522
F	-4.977953	1.961158	-3.140056
F	-3.057275	2.744362	-2.560146
F	-4.822102	3.258536	-1.436476
F	3.133467	1.568720	-0.456145
F	2.628339	-1.319125	3.218933
F	4.651322	-2.811231	2.314155
F	5.125916	0.079888	-1.358071
O	0.427574	0.158803	1.825489
O	0.211393	0.683908	-0.336115
C	-1.704742	-1.752980	-0.452017
C	-2.610632	-0.617350	-0.066620
C	-1.313202	-0.856345	0.699087
C	-0.960925	-1.736636	-1.765377
C	-2.166326	-3.137027	-0.059653
C	-2.814212	0.553083	-0.925856
C	-0.166569	0.075629	0.629758
C	-4.002352	1.077364	-1.206933
C	1.618985	0.937134	1.912137
C	-4.211087	2.269510	-2.091998
C	2.797476	0.159475	1.400583
C	3.471505	0.487900	0.236117
C	3.229249	-0.970440	2.083184
C	4.278421	-1.735606	1.620003
C	4.524946	-0.286021	-0.226163
C	4.955952	-1.414184	0.451670
C	6.101200	-2.256652	-0.020803
H	-3.487872	-0.908526	0.498630
H	-1.458017	-1.280661	1.685503
H	-1.603672	-2.144297	-2.546952
H	-0.631950	-0.752283	-2.081700
H	-0.075676	-2.371372	-1.702462
H	-2.820980	-3.553677	-0.826623
H	-1.313928	-3.808861	0.053903
H	-2.716722	-3.136771	0.881710
H	-1.945342	1.025535	-1.364360
H	1.736222	1.154853	2.972335
H	1.512479	1.882036	1.381489
H	6.894815	-2.287065	0.725604
H	5.783901	-3.283693	-0.199753
H	6.527007	-1.873643	-0.943367

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	1.726347
F2	C20	1.334762
F3	C20	1.332640
F4	C20	1.334624
F5	C22	1.327279
F6	C23	1.331390
F7	C24	1.333368
F8	C25	1.332768
O9	C17	1.337795
O9	C19	1.425751
O10	C17	1.202401
C11	C14	1.509452
C11	C15	1.510826
C11	C13	1.510728
C11	C12	1.502938
C12	C16	1.466167
C12	H28	1.083439
C12	C13	1.525369
C13	C17	1.479239
C13	H29	1.083528
C14	H31	1.085005
C14	H30	1.090949
C14	H32	1.091107
C15	H34	1.091255
C15	H33	1.091060
C15	H35	1.090459
C16	H36	1.081865
C16	C18	1.328741
C18	C20	1.499374
C19	H38	1.088931
C19	H37	1.088653
C19	C21	1.501760
C21	C22	1.384976
C21	C23	1.388913
C22	C25	1.386504
C23	C24	1.378687
C24	C26	1.388295
C25	C26	1.384910
C26	C27	1.498191
C27	H39	1.089896
C27	H40	1.089732
C27	H41	1.085878

Total SCF energy

	Value	Units
Total Energy	-1965.97745310	Eh
Nuclear Repulsion	2760.26869845	Eh
Electronic Energy	-4726.24615155	Eh
One Electron Energy	-8200.61609144	Eh
Two Electron Energy	3474.36993989	Eh
Potential Energy	-3925.79983249	Eh
Kinetic Energy	1959.82237939	Eh
Virial Ratio	2.00314063
Dispersion correction	-0.019532309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82979	-9.81015	1.01964
y	-25.71625	24.40885	-1.30739
z	3.08138	-2.32732	0.75406
μ [Debye]			4.62967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.9774531	Eh
Final Single Point Energy	-1965.99698541
Nuclear Repulsion	2760.26869845	Eh
Dispersion correction	-0.019532309	Eh

Report data

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