Transfluthrin_CONF8_water

Title:	Transfluthrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464950
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_CONF8_water
Cl	-3.167896	0.951440	2.187981
Cl	-5.068591	1.709740	0.156363
F	4.515683	-1.321338	-0.236950
F	1.023929	1.592010	-1.466135
F	1.815140	3.313822	0.401647
F	5.335128	0.436495	1.584144
O	0.854937	-1.088259	-1.969361
O	0.819697	-1.776322	0.153845
C	-2.146250	-2.559441	-0.442423
C	-1.227395	-1.543484	-1.083211
C	-2.157701	-1.144168	0.055633
C	-1.619009	-3.622289	0.489676
C	-3.271349	-3.058848	-1.317843
C	-3.260387	-0.223317	-0.240775
C	0.229761	-1.501812	-0.864473
C	-3.755068	0.683532	0.592205
C	2.270280	-0.934074	-1.922451
C	2.728151	0.066453	-0.895851
C	3.833905	-0.182726	-0.098428
C	2.080268	1.278301	-0.713700
C	2.496406	2.178901	0.247680
C	4.263907	0.729901	0.846138
C	3.596138	1.919525	1.037551
H	-1.535855	-1.213422	-2.068431
H	-1.665383	-1.000698	1.010835
H	-1.131905	-4.423264	-0.068710
H	-0.915744	-3.242738	1.225975
H	-2.455071	-4.063467	1.034667
H	-2.951945	-3.949813	-1.860417
H	-4.135352	-3.332916	-0.710199
H	-3.597246	-2.328451	-2.056750
H	-3.717762	-0.281098	-1.221239
H	2.546275	-0.597755	-2.920997
H	2.745270	-1.901140	-1.759467
H	3.924875	2.629986	1.784868

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	1.721350
Cl2	C16	1.722906
F3	C19	1.334334
F4	C20	1.334325
F5	C21	1.332620
F6	C22	1.333512
O7	C15	1.335159
O7	C17	1.424489
O8	C15	1.208450
C9	C10	1.512307
C9	C12	1.508787
C9	C13	1.510502
C9	C11	1.500396
C10	C11	1.523774
C10	H24	1.083857
C10	C15	1.474071
C11	C14	1.466881
C11	H25	1.084146
C12	H27	1.086636
C12	H26	1.091158
C12	H28	1.091170
C13	H29	1.090974
C13	H31	1.088886
C13	H30	1.091259
C14	H32	1.083439
C14	C16	1.327004
C17	C18	1.504861
C17	H33	1.089210
C17	H34	1.089677
C18	C20	1.386184
C18	C19	1.385881
C19	C22	1.382026
C20	C21	1.381486
C21	C23	1.378616
C22	C23	1.377592
C23	H35	1.082269

Solvation input


CPCM Dielectric	-0.02519512Eh
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	-2049.15410873	Eh
Nuclear Repulsion	2269.18589199	Eh
Electronic Energy	-4318.34000072	Eh
One Electron Energy	-7335.33147311	Eh
Two Electron Energy	3016.99147238	Eh
Potential Energy	-4092.70127506	Eh
Kinetic Energy	2043.54716633	Eh
Virial Ratio	2.00274373
Dispersion correction	-0.017087348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.92453	12.83414	-0.09039
y	-29.65774	28.92465	-0.73309
z	-10.57474	9.07178	-1.50296
μ [Debye]			4.25666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15410873	Eh
Final Single Point Energy	-2049.17119608
CPCM Dielectric	-0.02519512	Eh
Nuclear Repulsion	2269.18589199	Eh
Dispersion correction	-0.017087348	Eh

Report data

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