Tefluthrin_cis_CONF8_octanol

Title:	Tefluthrin_cis_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404258
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_CONF8_octanol
Cl	-1.467254	0.921919	1.700706
F	-2.310633	3.259855	0.007293
F	-2.088539	2.261229	-1.886706
F	-0.382278	2.539237	-0.604097
F	1.259535	-0.853313	2.379548
F	3.071701	-1.193849	-1.942384
F	3.673750	1.393907	-1.891573
F	1.795568	1.756969	2.397367
O	0.421598	-2.795267	0.546000
O	-0.248579	-1.720957	-1.291649
C	-3.114567	-2.641572	-0.489048
C	-2.872399	-1.340876	0.194725
C	-1.851505	-2.469779	0.329504
C	-3.075911	-2.750609	-1.992440
C	-4.146275	-3.548476	0.141671
C	-2.539020	-0.101093	-0.532469
C	-0.512090	-2.283334	-0.256982
C	-1.970044	0.946110	0.050469
C	1.787344	-2.569104	0.205881
C	-1.689065	2.253017	-0.617058
C	2.138754	-1.107650	0.217017
C	1.841915	-0.309815	1.310067
C	2.756352	-0.487386	-0.854783
C	3.065751	0.858930	-0.829075
C	2.127782	1.040900	1.320535
C	2.758416	1.663654	0.255493
C	3.063455	3.128744	0.264582
H	-3.425018	-1.166718	1.113410
H	-1.845019	-2.965940	1.292505
H	-4.056355	-2.498028	-2.400672
H	-2.343727	-2.106955	-2.471708
H	-2.853663	-3.777284	-2.288935
H	-5.141137	-3.324856	-0.247928
H	-3.930019	-4.595584	-0.076977
H	-4.181607	-3.435332	1.226080
H	-2.806799	-0.023595	-1.579480
H	2.023141	-3.023625	-0.756048
H	2.355053	-3.103302	0.966679
H	3.940066	3.359059	-0.336726
H	2.225801	3.698572	-0.140774
H	3.251738	3.492100	1.272343

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	1.725301
F2	C20	1.337865
F3	C20	1.331035
F4	C20	1.337827
F5	C22	1.333546
F6	C23	1.334695
F7	C24	1.335951
F8	C25	1.335173
O9	C17	1.333652
O9	C19	1.425515
O10	C17	1.206748
C11	C14	1.507836
C11	C13	1.514881
C11	C15	1.511523
C11	C12	1.489295
C12	H28	1.086140
C12	C16	1.475471
C12	C13	1.528009
C13	C17	1.474029
C13	H29	1.083323
C14	H31	1.086316
C14	H32	1.091497
C14	H30	1.091660
C15	H34	1.091333
C15	H35	1.090868
C15	H33	1.091579
C16	H36	1.083487
C16	C18	1.326719
C18	C20	1.494171
C19	C21	1.503150
C19	H37	1.089723
C19	H38	1.089254
C21	C22	1.385429
C21	C23	1.383803
C22	C25	1.380674
C23	C24	1.381650
C24	C26	1.385035
C25	C26	1.385582
C26	C27	1.496536
C27	H41	1.087686
C27	H40	1.091184
C27	H39	1.087687

Solvation input


CPCM Dielectric	-0.02073794Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.98905085	Eh
Nuclear Repulsion	3047.16039780	Eh
Electronic Energy	-5013.14944865	Eh
One Electron Energy	-8775.91285276	Eh
Two Electron Energy	3762.76340411	Eh
Potential Energy	-3925.80791544	Eh
Kinetic Energy	1959.81886460	Eh
Virial Ratio	2.00314835
Dispersion correction	-0.024179628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.45850	17.68383	-0.77467
y	-28.03941	26.55640	-1.48300
z	-5.01110	5.50235	0.49125
μ [Debye]			4.43232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98905085	Eh
Final Single Point Energy	-1966.01323047
CPCM Dielectric	-0.02073794	Eh
Nuclear Repulsion	3047.1603978	Eh
Dispersion correction	-0.024179628	Eh

Report data

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