Tefluthrin_cis_CONF13_octanol

Title:	Tefluthrin_cis_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415230
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_CONF13_octanol
Cl	-1.621950	1.129559	1.335262
F	-2.052118	3.269315	-0.752576
F	-1.617629	2.014485	-2.445401
F	-0.106166	2.388496	-0.958853
F	3.197045	-1.396885	-1.338208
F	0.968693	-0.640216	2.731452
F	1.472824	1.955843	2.525345
F	3.755009	1.189209	-1.510464
O	0.264902	-2.728946	0.920097
O	-0.072281	-1.886593	-1.120152
C	-3.062995	-2.631308	-0.681561
C	-2.880498	-1.270534	-0.104328
C	-1.934249	-2.400144	0.302695
C	-2.801869	-2.894215	-2.143287
C	-4.208728	-3.449924	-0.133195
C	-2.392981	-0.128825	-0.901285
C	-0.513396	-2.307148	-0.078807
C	-1.867754	0.964479	-0.364493
C	1.674971	-2.559430	0.781790
C	-1.412129	2.160370	-1.137994
C	2.048968	-1.106978	0.695804
C	2.765203	-0.588677	-0.369028
C	1.645123	-0.206202	1.667245
C	1.914181	1.143920	1.561834
C	3.051611	0.758974	-0.459388
C	2.621890	1.668345	0.493185
C	2.920015	3.129827	0.376292
H	-3.558786	-0.986307	0.694971
H	-2.097678	-2.790452	1.299854
H	-1.993433	-2.307003	-2.569396
H	-2.560212	-3.946768	-2.299913
H	-3.705233	-2.677421	-2.716780
H	-5.125699	-3.246962	-0.689478
H	-3.997276	-4.517305	-0.217097
H	-4.402759	-3.230682	0.917642
H	-2.499483	-0.167254	-1.978622
H	2.047125	-3.114963	-0.078598
H	2.100123	-3.017242	1.673835
H	2.896028	3.460335	-0.660113
H	2.203118	3.730598	0.930608
H	3.912515	3.354359	0.770647

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	1.725352
F2	C20	1.337121
F3	C20	1.331475
F4	C20	1.337786
F5	C22	1.333791
F6	C23	1.333590
F7	C24	1.335054
F8	C25	1.335901
O9	C17	1.334717
O9	C19	1.426940
O10	C17	1.206585
C11	C14	1.507962
C11	C15	1.511139
C11	C13	1.515343
C11	C12	1.489365
C12	H28	1.086158
C12	C16	1.475233
C12	C13	1.528749
C13	C17	1.474115
C13	H29	1.083225
C14	H30	1.086258
C14	H31	1.091237
C14	H32	1.091769
C15	H34	1.091354
C15	H35	1.090859
C15	H33	1.091549
C16	H36	1.083270
C16	C18	1.326395
C18	C20	1.495344
C19	H38	1.089078
C19	C21	1.502293
C19	H37	1.089671
C21	C22	1.384014
C21	C23	1.384986
C22	C25	1.380709
C23	C24	1.380700
C24	C26	1.384877
C25	C26	1.385284
C26	C27	1.496152
C27	H39	1.088093
C27	H40	1.087260
C27	H41	1.091323

Solvation input


CPCM Dielectric	-0.02081718Eh
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	-1965.98932168	Eh
Nuclear Repulsion	3060.11881798	Eh
Electronic Energy	-5026.10813966	Eh
One Electron Energy	-8801.84395854	Eh
Two Electron Energy	3775.73581888	Eh
Potential Energy	-3925.81182313	Eh
Kinetic Energy	1959.82250144	Eh
Virial Ratio	2.00314662
Dispersion correction	-0.024569843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.84786	17.91776	-0.93011
y	-27.93141	26.57450	-1.35692
z	-4.79323	5.31672	0.52349
μ [Debye]			4.38809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98932168	Eh
Final Single Point Energy	-1966.01389153
CPCM Dielectric	-0.02081718	Eh
Nuclear Repulsion	3060.11881798	Eh
Dispersion correction	-0.024569843	Eh

Report data

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