Transfluthrin_CONF74_octanol

Title:	Transfluthrin_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407475
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_CONF74_octanol
Cl	-1.751188	-0.444783	1.813377
Cl	-4.476022	0.081758	2.606909
F	4.102854	1.566776	-1.850457
F	1.164149	-0.993056	0.786359
F	2.499698	-0.260057	2.982019
F	5.475471	2.231740	0.339710
O	0.446638	0.199375	-1.662850
O	-0.244454	-1.916308	-1.941626
C	-3.024527	-0.503275	-2.348592
C	-1.824244	-0.186221	-1.466231
C	-2.928817	-1.096214	-0.984094
C	-2.891504	-1.408899	-3.546946
C	-3.966219	0.654203	-2.574672
C	-3.819200	-0.668326	0.117905
C	-0.487655	-0.757094	-1.715356
C	-3.402596	-0.382899	1.343195
C	1.819656	-0.154141	-1.816293
C	2.581357	0.275215	-0.595514
C	3.690694	1.101551	-0.670197
C	2.209896	-0.174771	0.662846
C	2.905538	0.193191	1.796521
C	4.401612	1.452372	0.463991
C	4.014412	1.008893	1.709188
H	-1.815242	0.820111	-1.063665
H	-2.666550	-2.151460	-0.958661
H	-2.449337	-0.878272	-4.392394
H	-2.290622	-2.294607	-3.352746
H	-3.881370	-1.750335	-3.856327
H	-4.974639	0.295732	-2.790992
H	-4.026692	1.319310	-1.712450
H	-3.639439	1.251440	-3.427893
H	-4.884769	-0.617590	-0.077611
H	2.189123	0.352283	-2.706036
H	1.940774	-1.226048	-1.975563
H	4.569479	1.289641	2.595276

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	1.718153
Cl2	C16	1.721953
F3	C19	1.333913
F4	C20	1.333579
F5	C21	1.332496
F6	C22	1.332679
O7	C17	1.426077
O7	C15	1.338093
O8	C15	1.205870
C9	C10	1.523077
C9	C13	1.509189
C9	C11	1.490836
C9	C12	1.507946
C10	H24	1.083902
C10	C11	1.510174
C10	C15	1.474595
C11	C14	1.479957
C11	H25	1.087647
C12	H26	1.091723
C12	H28	1.091847
C12	H27	1.087774
C13	H31	1.091542
C13	H30	1.090620
C13	H29	1.091882
C14	H32	1.084545
C14	C16	1.325278
C17	H34	1.090422
C17	H33	1.088400
C17	C18	1.501611
C18	C19	1.385293
C18	C20	1.387062
C19	C22	1.383785
C20	C21	1.380048
C21	C23	1.379347
C22	C23	1.377357
C23	H35	1.082622

Solvation input


CPCM Dielectric	-0.01932470Eh
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	-2049.16444513	Eh
Nuclear Repulsion	2293.10774196	Eh
Electronic Energy	-4342.27218709	Eh
One Electron Energy	-7383.07034388	Eh
Two Electron Energy	3040.79815679	Eh
Potential Energy	-4092.71316528	Eh
Kinetic Energy	2043.54872015	Eh
Virial Ratio	2.00274803
Dispersion correction	-0.017987956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.52473	24.14441	-0.38032
y	-5.22001	5.90799	0.68798
z	-30.36274	29.50694	-0.85579
μ [Debye]			2.95367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16444513	Eh
Final Single Point Energy	-2049.18243308
CPCM Dielectric	-0.0193247	Eh
Nuclear Repulsion	2293.10774196	Eh
Dispersion correction	-0.017987956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License