Transfluthrin_CONF73_octanol

Title:	Transfluthrin_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464887
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_CONF73_octanol
Cl	-1.729929	1.922910	0.139301
Cl	-4.299822	2.816198	-0.831521
F	1.159621	0.720261	1.390016
F	4.035016	-2.078756	-1.062285
F	5.595632	0.016380	-1.615671
F	2.718496	2.822582	0.811124
O	0.379988	-1.678360	-0.058912
O	-0.670733	-1.856299	1.914402
C	-3.181506	-2.170426	0.032606
C	-1.906190	-1.343790	-0.068491
C	-3.128256	-0.808489	0.637041
C	-3.258533	-3.368580	0.944248
C	-3.922509	-2.357197	-1.268787
C	-3.885309	0.323861	0.060821
C	-0.701945	-1.651037	0.726368
C	-3.371866	1.521646	-0.177950
C	1.664521	-1.898972	0.523344
C	2.552844	-0.737899	0.184650
C	2.249203	0.535318	0.643994
C	3.693613	-0.880579	-0.587035
C	4.502068	0.204199	-0.878069
C	3.050937	1.618854	0.346772
C	4.189598	1.463830	-0.416635
H	-1.701849	-0.949509	-1.057246
H	-3.052885	-0.786453	1.721784
H	-2.780318	-3.206012	1.907519
H	-4.304837	-3.612979	1.138220
H	-2.797872	-4.243019	0.480735
H	-4.985803	-2.525061	-1.085795
H	-3.830813	-1.497270	-1.933229
H	-3.539232	-3.227741	-1.803984
H	-4.938448	0.175162	-0.151660
H	2.055955	-2.826588	0.110329
H	1.597485	-2.024068	1.603979
H	4.823390	2.311216	-0.644957

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	1.719773
Cl2	C16	1.721663
F3	C19	1.333395
F4	C20	1.333434
F5	C21	1.332372
F6	C22	1.332329
O7	C17	1.427486
O7	C15	1.337158
O8	C15	1.206040
C9	C13	1.509170
C9	C12	1.507514
C9	C10	1.523148
C9	C11	1.490989
C10	H24	1.083905
C10	C11	1.509228
C10	C15	1.475265
C11	C14	1.478978
C11	H25	1.087582
C12	H28	1.091648
C12	H26	1.087662
C12	H27	1.091837
C13	H30	1.090580
C13	H31	1.091414
C13	H29	1.091906
C14	C16	1.324886
C14	H32	1.084602
C17	C18	1.500640
C17	H34	1.089915
C17	H33	1.088243
C18	C19	1.387183
C18	C20	1.384633
C19	C22	1.380278
C20	C21	1.383851
C21	C23	1.377399
C22	C23	1.379627
C23	H35	1.082537

Solvation input


CPCM Dielectric	-0.01945694Eh
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	-2049.16524360	Eh
Nuclear Repulsion	2288.32139992	Eh
Electronic Energy	-4337.48664351	Eh
One Electron Energy	-7373.46475045	Eh
Two Electron Energy	3035.97810694	Eh
Potential Energy	-4092.71574573	Eh
Kinetic Energy	2043.55050214	Eh
Virial Ratio	2.00274754
Dispersion correction	-0.017940480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.39454	26.10061	-0.29394
y	-28.84194	27.98866	-0.85327
z	1.60281	-2.34402	-0.74121
μ [Debye]			2.96843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1652436	Eh
Final Single Point Energy	-2049.18318407
CPCM Dielectric	-0.01945694	Eh
Nuclear Repulsion	2288.32139992	Eh
Dispersion correction	-0.017940480	Eh

Report data

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