Tefluthrin_cis_CONF81_octanol

Title:	Tefluthrin_cis_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408399
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_CONF81_octanol
Cl	-4.072863	2.270150	0.260331
F	-4.667031	2.375430	-2.716844
F	-2.795297	1.501943	-3.325470
F	-2.818094	3.347983	-2.221194
F	2.998195	-0.199152	-1.587794
F	2.576018	-2.245257	2.624517
F	4.159685	-0.398688	3.685859
F	4.572506	1.650827	-0.523024
O	0.521252	-2.273236	0.503700
O	0.009787	-0.554379	-0.827548
C	-2.758859	-2.128242	0.245839
C	-2.808115	-0.616968	0.307977
C	-1.581034	-1.363479	0.784279
C	-2.652273	-2.834855	-1.082742
C	-3.603183	-2.869410	1.251919
C	-2.821447	0.183106	-0.918587
C	-0.292383	-1.321014	0.050625
C	-3.352366	1.393989	-1.045245
C	1.830689	-2.355443	-0.064977
C	-3.404049	2.151222	-2.332803
C	2.729598	-1.288673	0.486674
C	3.260306	-0.267052	-0.283427
C	3.059196	-1.286913	1.832157
C	3.885393	-0.326781	2.380943
C	4.087063	0.692160	0.269991
C	4.426791	0.691832	1.613066
C	5.320680	1.748124	2.182371
H	-3.400385	-0.213323	1.120867
H	-1.452682	-1.403129	1.861683
H	-3.635669	-2.913098	-1.549578
H	-1.988467	-2.351103	-1.798131
H	-2.277181	-3.848863	-0.933659
H	-3.188489	-3.859415	1.451142
H	-3.666622	-2.337681	2.201954
H	-4.619319	-3.003509	0.876142
H	-2.406075	-0.253609	-1.815862
H	1.787220	-2.319641	-1.152455
H	2.196309	-3.342624	0.212875
H	4.787970	2.695167	2.280773
H	5.692004	1.474658	3.166551
H	6.184112	1.921171	1.541553

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	1.729538
F2	C20	1.338985
F3	C20	1.333240
F4	C20	1.337175
F5	C22	1.332173
F6	C23	1.334061
F7	C24	1.335370
F8	C25	1.335504
O9	C17	1.331918
O9	C19	1.429957
O10	C17	1.204252
C11	C12	1.513353
C11	C13	1.504012
C11	C14	1.508572
C11	C15	1.508115
C12	C16	1.464498
C12	H28	1.083745
C12	C13	1.513232
C13	H29	1.085747
C13	C17	1.483467
C14	H31	1.089236
C14	H32	1.091390
C14	H30	1.091387
C15	H33	1.091683
C15	H34	1.090563
C15	H35	1.091661
C16	H36	1.080905
C16	C18	1.328215
C18	C20	1.494617
C19	C21	1.500118
C19	H37	1.088935
C19	H38	1.088764
C21	C23	1.385266
C21	C22	1.385069
C22	C25	1.381986
C23	C24	1.380442
C24	C26	1.385756
C25	C26	1.385376
C26	C27	1.496295
C27	H41	1.089086
C27	H40	1.086865
C27	H39	1.091033

Solvation input


CPCM Dielectric	-0.02324796Eh
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	-1965.99151464	Eh
Nuclear Repulsion	2777.20855508	Eh
Electronic Energy	-4743.20006972	Eh
One Electron Energy	-8235.07883196	Eh
Two Electron Energy	3491.87876224	Eh
Potential Energy	-3925.79487920	Eh
Kinetic Energy	1959.80336457	Eh
Virial Ratio	2.00315754
Dispersion correction	-0.019723835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85401	4.45573	0.60172
y	-27.36859	25.22608	-2.14251
z	10.38092	-9.10372	1.27720
μ [Debye]			6.52191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99151464	Eh
Final Single Point Energy	-1966.01123847
CPCM Dielectric	-0.02324796	Eh
Nuclear Repulsion	2777.20855508	Eh
Dispersion correction	-0.019723835	Eh

Report data

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