Transfluthrin_CONF39_octanol

Title:	Transfluthrin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464864
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_CONF39_octanol
Cl	-3.768878	1.873647	-0.463502
Cl	-5.965205	0.494359	-1.734590
F	3.536632	2.622528	-0.785189
F	1.963044	-1.213465	1.440967
F	4.222882	-2.499100	0.816029
F	5.795096	1.343011	-1.382319
O	0.312594	0.696747	0.113787
O	-0.750405	0.490959	2.078277
C	-2.001675	-1.994711	0.573994
C	-1.600102	-0.595111	0.124533
C	-2.975725	-0.871216	0.679767
C	-1.438590	-2.595642	1.837234
C	-2.167198	-2.998905	-0.539666
C	-4.154523	-0.766776	-0.208711
C	-0.665519	0.239604	0.901754
C	-4.569877	0.376516	-0.734872
C	1.391568	1.433573	0.687022
C	2.676415	0.738760	0.340974
C	3.682743	1.360611	-0.378827
C	2.896278	-0.573573	0.734784
C	4.063803	-1.237541	0.416774
C	4.857109	0.697969	-0.690246
C	5.060655	-0.607242	-0.299474
H	-1.525777	-0.474057	-0.950365
H	-3.139927	-0.493023	1.686049
H	-2.085004	-3.408390	2.174328
H	-0.448728	-3.019233	1.658662
H	-1.359555	-1.883956	2.656119
H	-2.866446	-3.784776	-0.246754
H	-2.537340	-2.548853	-1.461534
H	-1.212634	-3.476389	-0.767352
H	-4.730107	-1.660882	-0.420880
H	1.284829	1.523318	1.768367
H	1.363318	2.438437	0.270329
H	5.978749	-1.125069	-0.546531

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	1.719489
Cl2	C16	1.720542
F3	C19	1.333759
F4	C20	1.333822
F5	C21	1.332757
F6	C22	1.332240
O7	C17	1.426778
O7	C15	1.336629
O8	C15	1.206064
C9	C12	1.507965
C9	C13	1.508656
C9	C11	1.490705
C9	C10	1.523862
C10	C11	1.508926
C10	H24	1.084244
C10	C15	1.474540
C11	C14	1.479819
C11	H25	1.087472
C12	H28	1.087803
C12	H26	1.091807
C12	H27	1.091395
C13	H31	1.091341
C13	H30	1.090593
C13	H29	1.091943
C14	H32	1.084315
C14	C16	1.325323
C17	H34	1.088202
C17	C18	1.501115
C17	H33	1.090300
C18	C19	1.384741
C18	C20	1.387676
C19	C22	1.383912
C20	C21	1.380253
C21	C23	1.379856
C22	C23	1.377574
C23	H35	1.082626

Solvation input


CPCM Dielectric	-0.01917437Eh
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	-2049.16554424	Eh
Nuclear Repulsion	2240.84283075	Eh
Electronic Energy	-4290.00837499	Eh
One Electron Energy	-7278.19477760	Eh
Two Electron Energy	2988.18640261	Eh
Potential Energy	-4092.71065849	Eh
Kinetic Energy	2043.54511425	Eh
Virial Ratio	2.00275033
Dispersion correction	-0.017696893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.79537	12.35176	0.55639
y	-20.21248	19.09441	-1.11807
z	8.28008	-8.75954	-0.47946
μ [Debye]			3.40024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16554424	Eh
Final Single Point Energy	-2049.18324113
CPCM Dielectric	-0.01917437	Eh
Nuclear Repulsion	2240.84283075	Eh
Dispersion correction	-0.017696893	Eh

Report data

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