Tefluthrin_cis_CONF74_octanol

Title:	Tefluthrin_cis_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404259
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_CONF74_octanol
Cl	-5.196731	0.835382	1.013913
F	-4.174354	2.029373	-2.534565
F	-4.734342	3.210754	-0.822981
F	-6.120506	1.795095	-1.646435
F	3.941780	-2.339240	-0.675258
F	2.612372	1.886926	0.883894
F	4.740344	1.974578	2.475962
F	6.066093	-2.256383	0.924737
O	0.940677	-0.773868	-0.180197
O	-0.424500	-0.258430	-1.868302
C	-2.374507	-2.241920	-0.403239
C	-2.727286	-0.881897	0.139368
C	-1.273206	-1.343027	0.106558
C	-2.547134	-2.542012	-1.871017
C	-2.701878	-3.421522	0.480597
C	-3.244297	0.170449	-0.735936
C	-0.253172	-0.732164	-0.770683
C	-4.292169	0.938766	-0.457287
C	2.047553	-0.220771	-0.900123
C	-4.826315	1.994067	-1.372001
C	3.223571	-0.211147	0.026076
C	4.125102	-1.261141	0.087635
C	3.461828	0.859816	0.871835
C	4.565416	0.900843	1.701638
C	5.226506	-1.218424	0.920477
C	5.484839	-0.135015	1.744903
C	6.677803	-0.107007	2.647935
H	-3.138333	-0.880749	1.141651
H	-0.886608	-1.610760	1.082704
H	-3.584402	-2.823086	-2.061151
H	-2.305595	-1.715962	-2.533854
H	-1.920445	-3.388625	-2.157756
H	-2.599361	-3.181020	1.538970
H	-3.727002	-3.754925	0.311136
H	-2.037953	-4.259883	0.262015
H	-2.759890	0.331291	-1.689422
H	1.817909	0.791558	-1.233913
H	2.256043	-0.817978	-1.788239
H	6.993318	0.911091	2.863273
H	6.453704	-0.593108	3.599050
H	7.524321	-0.627086	2.204383

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	1.730130
F2	C20	1.333362
F3	C20	1.337987
F4	C20	1.337847
F5	C22	1.333383
F6	C23	1.332920
F7	C24	1.335322
F8	C25	1.335022
O9	C19	1.431567
O9	C17	1.332550
O10	C17	1.207702
C11	C12	1.506167
C11	C13	1.510220
C11	C14	1.508054
C11	C15	1.509900
C12	C16	1.463178
C12	H28	1.083297
C12	C13	1.525800
C13	H29	1.083513
C13	C17	1.477557
C14	H30	1.091365
C14	H31	1.086302
C14	H32	1.091656
C15	H33	1.090185
C15	H34	1.091217
C15	H35	1.091524
C16	C18	1.328906
C16	H36	1.081506
C18	C20	1.495217
C19	C21	1.496982
C19	H37	1.090395
C19	H38	1.090355
C21	C23	1.385293
C21	C22	1.385292
C22	C25	1.381500
C23	C24	1.381363
C24	C26	1.385717
C25	C26	1.385709
C26	C27	1.496467
C27	H39	1.087402
C27	H40	1.091391
C27	H41	1.088032

Solvation input


CPCM Dielectric	-0.01951282Eh
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	-1965.99342386	Eh
Nuclear Repulsion	2685.54476827	Eh
Electronic Energy	-4651.53819213	Eh
One Electron Energy	-8050.96794797	Eh
Two Electron Energy	3399.42975584	Eh
Potential Energy	-3925.77640592	Eh
Kinetic Energy	1959.78298206	Eh
Virial Ratio	2.00316894
Dispersion correction	-0.018467656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81250	-5.15948	1.65301
y	-27.22536	25.58536	-1.64000
z	1.28287	-0.27202	1.01085
μ [Debye]			6.45229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99342386	Eh
Final Single Point Energy	-1966.01189152
CPCM Dielectric	-0.01951282	Eh
Nuclear Repulsion	2685.54476827	Eh
Dispersion correction	-0.018467656	Eh

Report data

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