Transfluthrin_CONF80_water

Title:	Transfluthrin_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443377
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_CONF80_water
Cl	-2.095336	1.873350	1.653233
Cl	-4.889610	2.261393	1.054660
F	1.351109	1.865196	-0.472767
F	3.665404	-2.210390	-0.864768
F	5.071151	-1.623822	1.326891
F	2.749652	2.436814	1.743429
O	0.283347	-0.671724	-1.425759
O	-0.479363	-1.053427	-3.487210
C	-2.436051	-2.048376	-0.672811
C	-2.028975	-1.010571	-1.699040
C	-2.313837	-0.607903	-0.264307
C	-1.420975	-3.018244	-0.118468
C	-3.795793	-2.674353	-0.867528
C	-3.478653	0.242548	0.004754
C	-0.681499	-0.923249	-2.300564
C	-3.479330	1.306301	0.798251
C	1.618622	-0.521334	-1.918544
C	2.460740	-0.191857	-0.724726
C	2.261386	0.995000	-0.034138
C	3.425489	-1.058445	-0.239555
C	4.158796	-0.753747	0.893496
C	2.988618	1.294509	1.100379
C	3.948103	0.423873	1.575643
H	-2.801841	-0.778271	-2.423112
H	-1.438261	-0.388004	0.333997
H	-0.455106	-2.562713	0.090640
H	-1.791537	-3.440460	0.817341
H	-1.262791	-3.845559	-0.812109
H	-4.220804	-2.972210	0.092447
H	-4.507256	-2.013024	-1.360376
H	-3.707566	-3.570867	-1.482844
H	-4.412702	0.005154	-0.490630
H	1.661377	0.280546	-2.657010
H	1.954051	-1.437589	-2.401370
H	4.520873	0.661810	2.463034

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	1.722782
Cl2	C16	1.722451
F3	C19	1.333507
F4	C20	1.332452
F5	C21	1.333137
F6	C22	1.332471
O7	C15	1.326453
O7	C17	1.431228
O8	C15	1.210758
C9	C10	1.515221
C9	C12	1.509410
C9	C13	1.509523
C9	C11	1.502256
C10	C15	1.478225
C10	H24	1.084235
C10	C11	1.517151
C11	H25	1.083031
C11	C14	1.467125
C12	H27	1.091477
C12	H28	1.091151
C12	H26	1.088181
C13	H31	1.090933
C13	H30	1.089236
C13	H29	1.091286
C14	H32	1.083609
C14	C16	1.327105
C17	H33	1.090950
C17	C18	1.497638
C17	H34	1.088649
C18	C19	1.387546
C18	C20	1.384596
C19	C22	1.380471
C20	C21	1.383613
C21	C23	1.377136
C22	C23	1.380034
C23	H35	1.082655

Solvation input


CPCM Dielectric	-0.02618050Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15482762	Eh
Nuclear Repulsion	2272.96602949	Eh
Electronic Energy	-4322.12085711	Eh
One Electron Energy	-7341.82765856	Eh
Two Electron Energy	3019.70680145	Eh
Potential Energy	-4092.68859198	Eh
Kinetic Energy	2043.53376436	Eh
Virial Ratio	2.00275066
Dispersion correction	-0.017359912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85026	17.97716	0.12691
y	-24.89566	23.96388	-0.93178
z	-12.51047	13.14912	0.63865
μ [Debye]			2.88938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15482762	Eh
Final Single Point Energy	-2049.17218753
CPCM Dielectric	-0.0261805	Eh
Nuclear Repulsion	2272.96602949	Eh
Dispersion correction	-0.017359912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License