Tefluthrin_cis_CONF82_octanol

Title:	Tefluthrin_cis_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463965
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF82_octanol
Cl	-4.009094	1.381955	1.750877
F	-3.403473	2.244736	-1.984498
F	-3.117361	3.494121	-0.255793
F	-5.062502	2.702977	-0.692829
F	2.999905	-2.354229	1.779203
F	2.892138	0.242078	-2.140602
F	4.387410	2.079309	-0.972884
F	4.484655	-0.484349	2.965061
O	0.825717	-2.393256	-0.172937
O	-0.015823	-0.501156	-1.014852
C	-2.553713	-2.454610	-0.262206
C	-2.635761	-1.114480	0.429727
C	-1.337602	-1.895291	0.433630
C	-2.595394	-2.540176	-1.767965
C	-3.242666	-3.610519	0.418634
C	-2.849570	0.115066	-0.337082
C	-0.139623	-1.486675	-0.332846
C	-3.460862	1.203026	0.119766
C	2.057146	-2.187808	-0.865274
C	-3.757023	2.410720	-0.710370
C	2.889287	-1.119252	-0.219382
C	3.324658	-1.258423	1.090342
C	3.266984	0.036653	-0.877959
C	4.052628	0.997319	-0.264567
C	4.097147	-0.294037	1.701107
C	4.487876	0.862295	1.042142
C	5.345452	1.877463	1.729340
H	-3.128834	-1.133818	1.394538
H	-1.096802	-2.365863	1.381122
H	-3.628077	-2.495068	-2.118117
H	-2.041763	-1.755045	-2.279853
H	-2.178011	-3.493615	-2.095939
H	-3.211307	-3.522109	1.505050
H	-4.290834	-3.662752	0.118055
H	-2.770747	-4.556524	0.146591
H	-2.545654	0.129686	-1.374471
H	1.876959	-1.969550	-1.917055
H	2.569238	-3.147731	-0.816996
H	6.327301	1.462204	1.960101
H	5.497052	2.761818	1.116745
H	4.895889	2.199085	2.668614

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	1.730057
F2	C20	1.332648
F3	C20	1.337746
F4	C20	1.337908
F5	C22	1.334460
F6	C23	1.333033
F7	C24	1.335850
F8	C25	1.335650
O9	C17	1.333920
O9	C19	1.427570
O10	C17	1.204868
C11	C14	1.508764
C11	C13	1.508626
C11	C15	1.508087
C11	C12	1.510447
C12	H28	1.083677
C12	C16	1.464750
C12	C13	1.514892
C13	H29	1.084972
C13	C17	1.479732
C14	H30	1.091364
C14	H31	1.088562
C14	H32	1.091248
C15	H34	1.091665
C15	H35	1.091623
C15	H33	1.090458
C16	C18	1.328926
C16	H36	1.081090
C18	C20	1.495113
C19	C21	1.500482
C19	H37	1.089196
C19	H38	1.089046
C21	C22	1.387189
C21	C23	1.382930
C22	C25	1.378337
C23	C24	1.384329
C24	C26	1.383893
C25	C26	1.387086
C26	C27	1.496076
C27	H40	1.086434
C27	H41	1.089855
C27	H39	1.090742

Solvation input


CPCM Dielectric	-0.02255341Eh
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	-1965.99206554	Eh
Nuclear Repulsion	2777.67341792	Eh
Electronic Energy	-4743.66548346	Eh
One Electron Energy	-8236.01308795	Eh
Two Electron Energy	3492.34760449	Eh
Potential Energy	-3925.78531318	Eh
Kinetic Energy	1959.79324764	Eh
Virial Ratio	2.00316300
Dispersion correction	-0.019586097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18901	2.00779	0.81878
y	-29.53231	27.20410	-2.32821
z	-1.88598	2.17716	0.29119
μ [Debye]			6.31665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99206554	Eh
Final Single Point Energy	-1966.01165164
CPCM Dielectric	-0.02255341	Eh
Nuclear Repulsion	2777.67341792	Eh
Dispersion correction	-0.019586097	Eh

Report data

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