Transfluthrin_CONF78_octanol

Title:	Transfluthrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464890
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_CONF78_octanol
Cl	-4.308454	-1.152767	1.980348
Cl	-5.045484	1.635111	2.059067
F	3.085557	1.900780	-1.778687
F	2.787537	-2.182959	0.540340
F	4.244479	-1.157623	2.522310
F	4.553951	2.919749	0.213874
O	0.800111	-0.103325	-1.852305
O	-0.126691	-1.824572	-0.759557
C	-2.668459	-0.398933	-2.102115
C	-1.446652	0.084490	-1.348199
C	-2.681878	-0.359543	-0.598261
C	-2.670549	-1.754789	-2.762683
C	-3.420165	0.645958	-2.889888
C	-3.457514	0.637595	0.147983
C	-0.217585	-0.733626	-1.264477
C	-4.167100	0.397400	1.243399
C	2.093610	-0.709012	-1.833826
C	2.900129	-0.171153	-0.686883
C	3.362982	1.136360	-0.722144
C	3.206203	-0.923263	0.436293
C	3.962744	-0.393077	1.467307
C	4.118197	1.663935	0.305667
C	4.425430	0.903236	1.414756
H	-1.270200	1.152779	-1.411873
H	-2.597646	-1.332318	-0.127287
H	-3.698324	-2.068594	-2.955153
H	-2.152941	-1.718559	-3.723508
H	-2.203933	-2.529732	-2.157036
H	-3.336132	1.645842	-2.465577
H	-3.037006	0.695115	-3.910794
H	-4.481034	0.394286	-2.946722
H	-3.452761	1.659571	-0.212265
H	2.559369	-0.441322	-2.781133
H	2.027846	-1.794531	-1.801618
H	5.017641	1.313717	2.222869

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	1.722235
Cl2	C16	1.723021
F3	C19	1.333261
F4	C20	1.331518
F5	C21	1.333018
F6	C22	1.332432
O7	C17	1.428404
O7	C15	1.333614
O8	C15	1.205558
C9	C10	1.514893
C9	C11	1.504430
C9	C12	1.508211
C9	C13	1.509121
C10	H24	1.084634
C10	C11	1.511739
C10	C15	1.478827
C11	H25	1.084068
C11	C14	1.467234
C12	H28	1.088612
C12	H26	1.091714
C12	H27	1.091978
C13	H29	1.089435
C13	H31	1.091793
C13	H30	1.091548
C14	H32	1.083622
C14	C16	1.327080
C17	H33	1.089027
C17	H34	1.087986
C17	C18	1.501747
C18	C19	1.387468
C18	C20	1.385956
C19	C22	1.380247
C20	C21	1.384356
C21	C23	1.377413
C22	C23	1.379541
C23	H35	1.082707

Solvation input


CPCM Dielectric	-0.02198293Eh
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	-2049.16836856	Eh
Nuclear Repulsion	2204.26991152	Eh
Electronic Energy	-4253.43828008	Eh
One Electron Energy	-7205.04174826	Eh
Two Electron Energy	2951.60346818	Eh
Potential Energy	-4092.70536189	Eh
Kinetic Energy	2043.53699333	Eh
Virial Ratio	2.00275570
Dispersion correction	-0.016378581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.37841	16.92346	0.54505
y	-5.03741	5.89279	0.85538
z	-27.70201	26.18257	-1.51945
μ [Debye]			4.64354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16836856	Eh
Final Single Point Energy	-2049.18474714
CPCM Dielectric	-0.02198293	Eh
Nuclear Repulsion	2204.26991152	Eh
Dispersion correction	-0.016378581	Eh

Report data

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