Transfluthrin_CONF84_octanol

Title:	Transfluthrin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464896
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_CONF84_octanol
Cl	-3.026290	1.476410	1.967205
Cl	-5.676525	1.479772	0.821437
F	2.633357	2.512684	-0.608510
F	2.567522	-2.190273	-0.545923
F	4.259628	-2.185307	1.525142
F	4.336794	2.512975	1.442171
O	0.349255	-0.203705	-1.384821
O	-0.313389	-0.525497	-3.489140
C	-2.092330	-1.976042	-0.703636
C	-1.870570	-0.910019	-1.757533
C	-2.330184	-0.531313	-0.362312
C	-0.929386	-2.675617	-0.041535
C	-3.266563	-2.896771	-0.935300
C	-3.682328	0.018836	-0.206982
C	-0.550415	-0.534095	-2.304417
C	-4.065930	0.871073	0.734857
C	1.663598	0.119103	-1.845532
C	2.565439	0.157094	-0.650782
C	3.025242	1.343585	-0.103014
C	2.994782	-1.023574	-0.062430
C	3.867805	-1.021607	1.007093
C	3.905969	1.345846	0.964495
C	4.336088	0.165675	1.531592
H	-2.633803	-0.884538	-2.527636
H	-1.571940	-0.089680	0.273561
H	-0.469494	-3.396463	-0.720517
H	-0.158709	-1.996236	0.313991
H	-1.291910	-3.230122	0.826131
H	-2.943556	-3.785847	-1.480269
H	-3.685824	-3.227732	0.016824
H	-4.068034	-2.437792	-1.513133
H	-4.436802	-0.280557	-0.925018
H	1.653643	1.077948	-2.363481
H	2.017841	-0.630608	-2.554556
H	5.023950	0.170701	2.367755

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	1.722198
Cl2	C16	1.723957
F3	C19	1.332626
F4	C20	1.333230
F5	C21	1.332703
F6	C22	1.332657
O7	C17	1.429670
O7	C15	1.328240
O8	C15	1.208232
C9	C12	1.510040
C9	C10	1.515349
C9	C13	1.510044
C9	C11	1.503436
C10	H24	1.084543
C10	C11	1.517005
C10	C15	1.477569
C11	H25	1.083655
C11	C14	1.468021
C12	H26	1.091850
C12	H28	1.091670
C12	H27	1.087152
C13	H29	1.091687
C13	H31	1.089453
C13	H30	1.091721
C14	H32	1.083717
C14	C16	1.326846
C17	H33	1.089841
C17	C18	1.497394
C17	H34	1.090995
C18	C19	1.385363
C18	C20	1.387253
C19	C22	1.383929
C20	C21	1.380599
C21	C23	1.379865
C22	C23	1.378189
C23	H35	1.082750

Solvation input


CPCM Dielectric	-0.02138091Eh
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	-2049.16733732	Eh
Nuclear Repulsion	2237.44955749	Eh
Electronic Energy	-4286.61689481	Eh
One Electron Energy	-7270.58229266	Eh
Two Electron Energy	2983.96539785	Eh
Potential Energy	-4092.69480301	Eh
Kinetic Energy	2043.52746570	Eh
Virial Ratio	2.00275987
Dispersion correction	-0.017293576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68394	13.14529	0.46135
y	-22.08191	21.19646	-0.88545
z	-13.13812	13.65732	0.51920
μ [Debye]			2.86044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16733732	Eh
Final Single Point Energy	-2049.18463089
CPCM Dielectric	-0.02138091	Eh
Nuclear Repulsion	2237.44955749	Eh
Dispersion correction	-0.017293576	Eh

Report data

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