Transfluthrin_CONF69_octanol

Title:	Transfluthrin_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464885
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_CONF69_octanol
Cl	-1.667170	1.901876	0.118864
Cl	-4.244498	2.831478	-0.794461
F	1.119020	0.649201	1.383459
F	4.064551	-2.029105	-1.119752
F	5.579955	0.114975	-1.618159
F	2.626339	2.800029	0.851570
O	0.378681	-1.712651	-0.104371
O	-0.631226	-1.913818	1.888056
C	-3.193834	-2.168156	0.082902
C	-1.906026	-1.368361	-0.060928
C	-3.098147	-0.802468	0.673154
C	-3.268870	-3.356681	1.007440
C	-3.974418	-2.351365	-1.195592
C	-3.849360	0.338921	0.106354
C	-0.686813	-1.691185	0.704187
C	-3.321725	1.525544	-0.156159
C	1.675590	-1.935642	0.448884
C	2.543604	-0.749002	0.144964
C	2.212224	0.506119	0.633993
C	3.692682	-0.849274	-0.621521
C	4.478500	0.259639	-0.882648
C	2.989630	1.614272	0.364221
C	4.135208	1.501634	-0.395831
H	-1.721193	-0.984534	-1.057553
H	-2.992424	-0.771744	1.755119
H	-4.314148	-3.583779	1.225501
H	-2.830821	-4.241854	0.542679
H	-2.767928	-3.191783	1.958395
H	-5.035494	-2.494583	-0.981716
H	-3.882977	-1.500159	-1.871177
H	-3.624886	-3.235164	-1.732145
H	-4.909927	0.207230	-0.078458
H	2.072942	-2.839672	-0.008143
H	1.626998	-2.106021	1.524389
H	4.751434	2.367472	-0.601857

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	1.718958
Cl2	C16	1.721744
F3	C19	1.333142
F4	C20	1.333612
F5	C21	1.332331
F6	C22	1.332482
O7	C17	1.427511
O7	C15	1.337724
O8	C15	1.205903
C9	C13	1.509114
C9	C12	1.507645
C9	C10	1.522763
C9	C11	1.490858
C10	C11	1.510054
C10	H24	1.083858
C10	C15	1.475160
C11	H25	1.087552
C11	C14	1.479308
C12	H27	1.091522
C12	H28	1.087405
C12	H26	1.091664
C13	H30	1.090563
C13	H31	1.091404
C13	H29	1.091850
C14	C16	1.324910
C14	H32	1.084574
C17	C18	1.501309
C17	H34	1.090001
C17	H33	1.088133
C18	C19	1.387188
C18	C20	1.384895
C19	C22	1.380268
C20	C21	1.383974
C21	C23	1.377458
C22	C23	1.379389
C23	H35	1.082523

Solvation input


CPCM Dielectric	-0.01939900Eh
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	-2049.16493481	Eh
Nuclear Repulsion	2294.05697829	Eh
Electronic Energy	-4343.22191310	Eh
One Electron Energy	-7384.95219014	Eh
Two Electron Energy	3041.73027704	Eh
Potential Energy	-4092.71591626	Eh
Kinetic Energy	2043.55098145	Eh
Virial Ratio	2.00274716
Dispersion correction	-0.018036906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.61722	26.29037	-0.32685
y	-28.84661	28.02374	-0.82286
z	1.95374	-2.67068	-0.71694
μ [Debye]			2.89580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16493481	Eh
Final Single Point Energy	-2049.18297171
CPCM Dielectric	-0.019399	Eh
Nuclear Repulsion	2294.05697829	Eh
Dispersion correction	-0.018036906	Eh

Report data

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