Transfluthrin_CONF53_octanol

Title:	Transfluthrin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407489
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_CONF53_octanol
Cl	-1.430631	1.886673	-0.076283
Cl	-4.169609	2.799030	0.029973
F	1.132733	0.512273	2.032663
F	3.611401	-1.883448	-1.173210
F	4.953606	0.330033	-1.786650
F	2.453118	2.740345	1.380802
O	0.147606	-1.778020	0.619755
O	0.419815	-1.734060	-1.593479
C	-2.841962	-2.241154	-0.164840
C	-1.742088	-1.346025	-0.716682
C	-2.563042	-0.923348	0.477824
C	-2.501917	-3.506233	0.582619
C	-4.060194	-2.377647	-1.045506
C	-3.490222	0.223717	0.355892
C	-0.298108	-1.641206	-0.627417
C	-3.086555	1.465627	0.129689
C	1.545489	-1.982706	0.808296
C	2.328186	-0.751993	0.448584
C	2.064507	0.453960	1.080927
C	3.311526	-0.757735	-0.526416
C	4.008990	0.391928	-0.847226
C	2.750710	1.604806	0.748827
C	3.734149	1.586815	-0.218358
H	-1.990057	-0.874852	-1.661564
H	-2.051183	-0.972338	1.435085
H	-3.370566	-3.842909	1.151612
H	-2.234823	-4.305975	-0.110374
H	-1.682287	-3.384451	1.287556
H	-3.923710	-3.184063	-1.768038
H	-4.941229	-2.617550	-0.446722
H	-4.276744	-1.467967	-1.606776
H	-4.552372	0.051915	0.491528
H	1.889797	-2.852997	0.251244
H	1.656800	-2.208560	1.867475
H	4.276913	2.487332	-0.474633

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	1.720985
Cl2	C16	1.720730
F3	C19	1.333193
F4	C20	1.332478
F5	C21	1.333660
F6	C22	1.333192
O7	C17	1.425314
O7	C15	1.331472
O8	C15	1.207191
C9	C13	1.509401
C9	C12	1.508228
C9	C10	1.521679
C9	C11	1.492456
C10	H24	1.084571
C10	C11	1.509790
C10	C15	1.476543
C11	C14	1.479962
C11	H25	1.086622
C12	H27	1.091405
C12	H28	1.087916
C12	H26	1.091629
C13	H31	1.090612
C13	H29	1.091324
C13	H30	1.091933
C14	H32	1.084470
C14	C16	1.325313
C17	C18	1.502219
C17	H33	1.089156
C17	H34	1.088697
C18	C19	1.386978
C18	C20	1.384780
C19	C22	1.380439
C20	C21	1.382425
C21	C23	1.377958
C22	C23	1.379465
C23	H35	1.082220

Solvation input


CPCM Dielectric	-0.02206263Eh
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	-2049.16420753	Eh
Nuclear Repulsion	2346.01371659	Eh
Electronic Energy	-4395.17792412	Eh
One Electron Energy	-7488.98408791	Eh
Two Electron Energy	3093.80616378	Eh
Potential Energy	-4092.72120498	Eh
Kinetic Energy	2043.55699745	Eh
Virial Ratio	2.00274385
Dispersion correction	-0.019375714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.75270	22.92179	-0.83090
y	-29.67027	28.64543	-1.02484
z	0.04904	1.11933	1.16837
μ [Debye]			4.47948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16420753	Eh
Final Single Point Energy	-2049.18358324
CPCM Dielectric	-0.02206263	Eh
Nuclear Repulsion	2346.01371659	Eh
Dispersion correction	-0.019375714	Eh

Report data

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