Transfluthrin_CONF47_octanol

Title:	Transfluthrin_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403353
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF47_octanol
Cl	-1.483089	0.227077	1.725748
Cl	-4.125896	-0.464367	2.660436
F	3.580419	1.690099	-1.690211
F	1.173556	-1.675749	0.551238
F	2.186217	-0.842187	2.880841
F	4.668345	2.443122	0.628613
O	0.342377	-0.607599	-1.879839
O	0.116110	1.609770	-1.816376
C	-2.698248	-0.678716	-2.359987
C	-1.815840	0.268258	-1.559210
C	-2.328555	-1.022268	-0.957511
C	-2.137915	-1.506022	-3.490971
C	-4.089897	-0.161769	-2.635150
C	-3.298936	-0.973490	0.158429
C	-0.375808	0.507663	-1.771901
C	-3.010106	-0.471440	1.350640
C	1.758998	-0.489648	-1.942903
C	2.338925	-0.014008	-0.639528
C	3.230415	1.043968	-0.577733
C	2.011556	-0.640055	0.554708
C	2.542293	-0.217798	1.758263
C	3.787273	1.443227	0.623918
C	3.442705	0.825217	1.805894
H	-2.320985	1.172881	-1.239831
H	-1.586238	-1.809110	-0.855188
H	-2.848579	-2.292123	-3.753480
H	-1.983307	-0.894809	-4.382158
H	-1.196067	-1.991807	-3.247408
H	-4.787401	-0.991372	-2.767770
H	-4.470686	0.467887	-1.830201
H	-4.104862	0.431104	-3.551354
H	-4.283768	-1.403585	0.013614
H	2.059544	0.153530	-2.769186
H	2.114731	-1.494840	-2.166019
H	3.869174	1.147935	2.747012

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	1.720585
Cl2	C16	1.720640
F3	C19	1.333265
F4	C20	1.332261
F5	C21	1.332979
F6	C22	1.332704
O7	C17	1.422921
O7	C15	1.330883
O8	C15	1.207726
C9	C13	1.509846
C9	C10	1.522054
C9	C11	1.490517
C9	C12	1.509150
C10	H24	1.084213
C10	C11	1.513399
C10	C15	1.475210
C11	C14	1.479642
C11	H25	1.086566
C12	H28	1.087377
C12	H27	1.091650
C12	H26	1.091746
C13	H30	1.090601
C13	H31	1.091399
C13	H29	1.091944
C14	H32	1.084365
C14	C16	1.325460
C17	H33	1.089380
C17	H34	1.089375
C17	C18	1.503774
C18	C20	1.387554
C18	C19	1.384878
C19	C22	1.383280
C20	C21	1.381495
C21	C23	1.378728
C22	C23	1.377581
C23	H35	1.082463

Solvation input


CPCM Dielectric	-0.02193945Eh
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	-2049.16315147	Eh
Nuclear Repulsion	2359.57447486	Eh
Electronic Energy	-4408.73762633	Eh
One Electron Energy	-7516.09810685	Eh
Two Electron Energy	3107.36048053	Eh
Potential Energy	-4092.72038275	Eh
Kinetic Energy	2043.55723128	Eh
Virial Ratio	2.00274322
Dispersion correction	-0.019727203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57211	21.06919	-0.50292
y	-8.27859	6.74332	-1.53527
z	-30.48321	29.52212	-0.96109
μ [Debye]			4.77809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16315147	Eh
Final Single Point Energy	-2049.18287867
CPCM Dielectric	-0.02193945	Eh
Nuclear Repulsion	2359.57447486	Eh
Dispersion correction	-0.019727203	Eh

Report data

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