Tefluthrin_cis_CONF6_octanol

Title:	Tefluthrin_cis_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408405
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_CONF6_octanol
Cl	-1.700892	1.147778	1.306994
F	-2.191164	3.243257	-0.816338
F	-1.687992	1.981587	-2.485107
F	-0.211551	2.425140	-0.982106
F	3.350053	-1.394929	-1.303228
F	0.857477	-0.591438	2.601268
F	1.441985	1.994704	2.440837
F	4.005549	1.170307	-1.407368
O	0.280961	-2.716365	0.879483
O	-0.093285	-1.860764	-1.147613
C	-3.068669	-2.666308	-0.673616
C	-2.896905	-1.299453	-0.107477
C	-1.930207	-2.413435	0.294450
C	-2.820816	-2.937552	-2.135942
C	-4.198860	-3.493598	-0.106062
C	-2.430784	-0.158371	-0.916646
C	-0.515960	-2.299939	-0.106053
C	-1.935085	0.953974	-0.391561
C	1.686328	-2.534717	0.723072
C	-1.506758	2.151846	-1.177173
C	2.066101	-1.082083	0.646061
C	2.870845	-0.579924	-0.361427
C	1.617321	-0.171743	1.589765
C	1.932042	1.170109	1.512215
C	3.210060	0.758543	-0.416994
C	2.747555	1.674897	0.512405
C	3.084697	3.130019	0.427789
H	-3.570062	-1.020420	0.698088
H	-2.076146	-2.800376	1.295688
H	-2.022042	-2.346810	-2.574940
H	-2.571464	-3.989206	-2.286380
H	-3.731930	-2.733303	-2.701656
H	-3.979741	-4.559412	-0.189433
H	-4.380918	-3.272238	0.946564
H	-5.124883	-3.300039	-0.650692
H	-2.531092	-0.212475	-1.993796
H	2.049721	-3.083544	-0.145755
H	2.125699	-2.996659	1.606747
H	3.155040	3.582809	1.414498
H	4.034715	3.292400	-0.076245
H	2.317865	3.669581	-0.130279

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	1.725542
F2	C20	1.337831
F3	C20	1.331362
F4	C20	1.338022
F5	C22	1.334490
F6	C23	1.332909
F7	C24	1.335085
F8	C25	1.335362
O9	C17	1.334082
O9	C19	1.425664
O10	C17	1.206804
C11	C14	1.507780
C11	C15	1.511244
C11	C13	1.515649
C11	C12	1.489399
C12	H28	1.086248
C12	C16	1.474480
C12	C13	1.528727
C13	C17	1.474238
C13	H29	1.083282
C14	H30	1.086156
C14	H31	1.091231
C14	H32	1.091732
C15	H33	1.091294
C15	H34	1.090948
C15	H35	1.091607
C16	H36	1.083163
C16	C18	1.326176
C18	C20	1.495175
C19	H38	1.089642
C19	C21	1.503431
C19	H37	1.090012
C21	C22	1.383766
C21	C23	1.385893
C22	C25	1.381900
C23	C24	1.380446
C24	C26	1.385457
C25	C26	1.384701
C26	C27	1.496063
C27	H39	1.087916
C27	H41	1.091145
C27	H40	1.087636

Solvation input


CPCM Dielectric	-0.02082502Eh
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	-1965.98924287	Eh
Nuclear Repulsion	3042.86447200	Eh
Electronic Energy	-5008.85371487	Eh
One Electron Energy	-8767.31027731	Eh
Two Electron Energy	3758.45656244	Eh
Potential Energy	-3925.80507883	Eh
Kinetic Energy	1959.81583596	Eh
Virial Ratio	2.00314999
Dispersion correction	-0.024072983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.25477	17.38170	-0.87307
y	-28.30490	26.88620	-1.41870
z	-4.33775	4.89710	0.55935
μ [Debye]			4.46650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98924287	Eh
Final Single Point Energy	-1966.01331586
CPCM Dielectric	-0.02082502	Eh
Nuclear Repulsion	3042.864472	Eh
Dispersion correction	-0.024072983	Eh

Report data

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