Transfluthrin_CONF59_octanol

Title:	Transfluthrin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464877
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF59_octanol
Cl	-1.565898	1.851664	0.066576
Cl	-4.155704	2.854419	-0.723105
F	1.091607	0.565570	1.414481
F	4.051578	-1.926001	-1.260294
F	5.519236	0.268774	-1.667341
F	2.541813	2.769906	0.961070
O	0.360406	-1.732958	-0.163261
O	-0.577574	-2.017169	1.854335
C	-3.227351	-2.160810	0.190077
C	-1.922489	-1.407351	-0.027414
C	-3.059502	-0.791455	0.754966
C	-3.303729	-3.335149	1.132913
C	-4.073679	-2.333118	-1.048083
C	-3.798214	0.367185	0.207270
C	-0.675661	-1.750710	0.682348
C	-3.244821	1.529163	-0.107867
C	1.678984	-1.961881	0.333647
C	2.518398	-0.741879	0.081620
C	2.172340	0.480880	0.638504
C	3.661004	-0.779995	-0.700842
C	4.422889	0.355755	-0.914657
C	2.923152	1.617012	0.412506
C	4.061503	1.565807	-0.364795
H	-1.777200	-1.039992	-1.036679
H	-2.900124	-0.750205	1.830055
H	-2.777207	-3.168708	2.069737
H	-4.348565	-3.536222	1.377742
H	-2.896433	-4.236324	0.670355
H	-5.128575	-2.428664	-0.782292
H	-3.980322	-1.497346	-1.742756
H	-3.786589	-3.239506	-1.584185
H	-4.871064	0.271352	0.079872
H	2.076994	-2.825139	-0.195664
H	1.668549	-2.205145	1.396383
H	4.657209	2.453422	-0.535487

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	C16	1.718493
Cl2	C16	1.721781
F3	C19	1.333153
F4	C20	1.333741
F5	C21	1.332695
F6	C22	1.332481
O7	C17	1.427575
O7	C15	1.337462
O8	C15	1.205892
C9	C13	1.509636
C9	C12	1.507928
C9	C11	1.490774
C9	C10	1.522389
C10	H24	1.083825
C10	C11	1.511372
C10	C15	1.475208
C11	H25	1.087621
C11	C14	1.479227
C12	H28	1.091772
C12	H26	1.087459
C12	H27	1.091812
C13	H30	1.090780
C13	H31	1.091497
C13	H29	1.092053
C14	H32	1.084630
C14	C16	1.325046
C17	C18	1.502178
C17	H34	1.090272
C17	H33	1.088024
C18	C19	1.387449
C18	C20	1.385369
C19	C22	1.380431
C20	C21	1.384238
C21	C23	1.377379
C22	C23	1.379370
C23	H35	1.082526

Solvation input


CPCM Dielectric	-0.01943923Eh
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	-2049.16447341	Eh
Nuclear Repulsion	2301.46029917	Eh
Electronic Energy	-4350.62477258	Eh
One Electron Energy	-7399.77056951	Eh
Two Electron Energy	3049.14579693	Eh
Potential Energy	-4092.70808790	Eh
Kinetic Energy	2043.54361450	Eh
Virial Ratio	2.00275055
Dispersion correction	-0.018174411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10507	26.72403	-0.38105
y	-28.81074	28.05309	-0.75765
z	2.73581	-3.40728	-0.67147
μ [Debye]			2.74949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16447341	Eh
Final Single Point Energy	-2049.18264782
CPCM Dielectric	-0.01943923	Eh
Nuclear Repulsion	2301.46029917	Eh
Dispersion correction	-0.018174411	Eh

Report data

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