Transfluthrin_CONF68_octanol

Title:	Transfluthrin_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407479
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_CONF68_octanol
Cl	-5.312188	-0.533533	-1.702831
Cl	-5.563610	-2.614841	0.279406
F	3.577529	2.343663	0.846710
F	2.648145	-1.629432	-1.487621
F	4.909727	-2.705029	-0.544039
F	5.836619	1.265487	1.783696
O	0.738458	0.652738	-0.065555
O	-0.685786	1.704497	-1.423918
C	-2.542321	1.535974	1.113662
C	-1.495787	0.600817	0.541756
C	-2.942942	0.504385	0.098486
C	-2.601888	2.984489	0.695924
C	-2.884025	1.329422	2.569811
C	-3.709187	-0.692868	0.462759
C	-0.479693	1.054492	-0.427993
C	-4.716929	-1.204191	-0.233009
C	1.818604	1.014279	-0.931869
C	3.062427	0.398759	-0.370555
C	3.893359	1.100454	0.488415
C	3.425709	-0.901067	-0.687208
C	4.590277	-1.459835	-0.196110
C	5.058892	0.541861	0.979029
C	5.419552	-0.744703	0.641809
H	-1.151530	-0.166075	1.226346
H	-3.138905	0.904424	-0.889980
H	-2.459413	3.132873	-0.371886
H	-3.580011	3.394864	0.953963
H	-1.848880	3.572610	1.224372
H	-2.245651	1.953595	3.197451
H	-3.919738	1.614876	2.764045
H	-2.753556	0.299457	2.899252
H	-3.433410	-1.213778	1.371948
H	1.913822	2.099211	-0.988193
H	1.634964	0.651524	-1.943947
H	6.331349	-1.184304	1.025416

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	1.721770
Cl2	C16	1.723186
F3	C19	1.331800
F4	C20	1.332585
F5	C21	1.331770
F6	C22	1.332660
O7	C17	1.431058
O7	C15	1.332914
O8	C15	1.206999
C9	C12	1.508724
C9	C13	1.509899
C9	C10	1.515529
C9	C11	1.501751
C10	H24	1.084112
C10	C11	1.516590
C10	C15	1.476036
C11	H25	1.084204
C11	C14	1.467393
C12	H28	1.091863
C12	H27	1.091658
C12	H26	1.087444
C13	H29	1.091350
C13	H30	1.091747
C13	H31	1.089211
C14	H32	1.083524
C14	C16	1.327060
C17	H34	1.090696
C17	H33	1.090558
C17	C18	1.497008
C18	C20	1.386287
C18	C19	1.385876
C19	C22	1.382460
C20	C21	1.381889
C21	C23	1.378847
C22	C23	1.378057
C23	H35	1.082487

Solvation input


CPCM Dielectric	-0.02034826Eh
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	-2049.16984271	Eh
Nuclear Repulsion	2158.61980763	Eh
Electronic Energy	-4207.78965034	Eh
One Electron Energy	-7113.29726393	Eh
Two Electron Energy	2905.50761359	Eh
Potential Energy	-4092.71254442	Eh
Kinetic Energy	2043.54270171	Eh
Virial Ratio	2.00275362
Dispersion correction	-0.015763867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.78947	15.79552	1.00605
y	19.05685	-18.90391	0.15294
z	11.09431	-9.76862	1.32569
μ [Debye]			4.24791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16984271	Eh
Final Single Point Energy	-2049.18560657
CPCM Dielectric	-0.02034826	Eh
Nuclear Repulsion	2158.61980763	Eh
Dispersion correction	-0.015763867	Eh

Report data

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