Transfluthrin_CONF5_gas

Title:	Transfluthrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464817
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_CONF5_gas
Cl	-3.225141	0.463932	2.588550
Cl	-5.074244	1.560166	0.664635
F	3.908691	-1.461377	0.429479
F	1.624320	1.705466	-2.186261
F	2.385216	3.647210	-0.484075
F	4.671616	0.477804	2.109164
O	0.854445	-1.100949	-1.921832
O	0.791855	-1.767784	0.210262
C	-2.144241	-2.588404	-0.494705
C	-1.243055	-1.492931	-1.023613
C	-2.156380	-1.239699	0.162358
C	-1.578484	-3.746987	0.290181
C	-3.287240	-2.993511	-1.395450
C	-3.268698	-0.294540	0.004688
C	0.219922	-1.484437	-0.807224
C	-3.780864	0.467007	0.963884
C	2.272092	-1.007654	-1.856369
C	2.734149	0.070276	-0.915813
C	3.516987	-0.214993	0.192033
C	2.365387	1.391465	-1.126004
C	2.757745	2.391083	-0.255023
C	3.916645	0.786498	1.058935
C	3.536245	2.094879	0.845218
H	-1.553175	-1.058670	-1.967487
H	-1.644465	-1.202124	1.117067
H	-2.379790	-4.226943	0.854278
H	-1.151633	-4.496730	-0.378550
H	-0.806943	-3.448668	0.994332
H	-2.976447	-3.805302	-2.054738
H	-4.132896	-3.349474	-0.805086
H	-3.643984	-2.182911	-2.029611
H	-3.713202	-0.190044	-0.977292
H	2.581601	-0.780669	-2.875615
H	2.707610	-1.967491	-1.579869
H	3.844549	2.876306	1.526205

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	1.717084
Cl2	C16	1.719703
F3	C19	1.327888
F4	C20	1.331136
F5	C21	1.330074
F6	C22	1.329757
O7	C15	1.338669
O7	C17	1.422221
O8	C15	1.201112
C9	C10	1.513916
C9	C12	1.509451
C9	C13	1.510596
C9	C11	1.500295
C10	C11	1.518162
C10	H24	1.084276
C10	C15	1.478918
C11	C14	1.468141
C11	H25	1.083946
C12	H28	1.086323
C12	H27	1.091567
C12	H26	1.091171
C13	H29	1.090989
C13	H31	1.089265
C13	H30	1.091042
C14	H32	1.082953
C14	C16	1.327526
C17	C18	1.503355
C17	H33	1.089119
C17	H34	1.089686
C18	C20	1.387698
C18	C19	1.386195
C19	C22	1.383557
C20	C21	1.382675
C21	C23	1.379974
C22	C23	1.379217
C23	H35	1.081399

Total SCF energy

	Value	Units
Total Energy	-2049.15152366	Eh
Nuclear Repulsion	2255.54781689	Eh
Electronic Energy	-4304.69934055	Eh
One Electron Energy	-7307.64936971	Eh
Two Electron Energy	3002.95002915	Eh
Potential Energy	-4092.73777328	Eh
Kinetic Energy	2043.58624962	Eh
Virial Ratio	2.00272329
Dispersion correction	-0.016873479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63595	12.61498	-0.02097
y	-29.04013	28.47982	-0.56031
z	-12.26886	11.33220	-0.93665
μ [Debye]			2.77476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15152366	Eh
Final Single Point Energy	-2049.16839714
Nuclear Repulsion	2255.54781689	Eh
Dispersion correction	-0.016873479	Eh

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