Transfluthrin_CONF6_gas

Title:	Transfluthrin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407540
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_CONF6_gas
Cl	-2.701404	0.664516	2.400401
Cl	-4.867506	1.568294	0.725309
F	3.998756	-1.398317	-0.079847
F	1.209964	1.985524	-1.775976
F	1.896684	3.571851	0.280967
F	4.698606	0.196345	1.950233
O	0.745177	-0.867202	-2.123830
O	0.868536	-1.921609	-0.156978
C	-2.110394	-2.676077	-0.641999
C	-1.258075	-1.563557	-1.205511
C	-2.100564	-1.343880	0.045661
C	-1.490002	-3.845567	0.084400
C	-3.298436	-3.080247	-1.484214
C	-3.219136	-0.397347	-0.021470
C	0.212660	-1.500728	-1.071075
C	-3.542919	0.487956	0.913764
C	2.149531	-0.648813	-2.104818
C	2.575847	0.247261	-0.975292
C	3.469546	-0.182092	-0.006849
C	2.060558	1.530271	-0.858683
C	2.416604	2.350643	0.195906
C	3.835441	0.642756	1.041589
C	3.308446	1.912681	1.153840
H	-1.636401	-1.103277	-2.111137
H	-1.525082	-1.318627	0.963923
H	-0.692289	-3.553658	0.760866
H	-1.080094	-4.567845	-0.623628
H	-2.258204	-4.355357	0.668190
H	-3.698328	-2.265854	-2.087443
H	-3.014014	-3.877758	-2.172098
H	-4.106223	-3.456778	-0.854788
H	-3.832926	-0.395394	-0.913674
H	2.369609	-0.182510	-3.064360
H	2.685525	-1.596709	-2.062284
H	3.589188	2.555227	1.977135

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	1.717385
Cl2	C16	1.719644
F3	C19	1.328381
F4	C20	1.331237
F5	C21	1.330000
F6	C22	1.330402
O7	C15	1.339113
O7	C17	1.421360
O8	C15	1.201203
C9	C10	1.510528
C9	C12	1.510049
C9	C13	1.511332
C9	C11	1.499240
C10	C11	1.524296
C10	H24	1.084042
C10	C15	1.478202
C11	C14	1.466845
C11	H25	1.083984
C12	H26	1.085893
C12	H27	1.091336
C12	H28	1.091252
C13	H30	1.090919
C13	H29	1.089511
C13	H31	1.091088
C14	H32	1.082945
C14	C16	1.327878
C17	H33	1.089309
C17	H34	1.089773
C17	C18	1.503504
C18	C20	1.387528
C18	C19	1.385974
C19	C22	1.383284
C20	C21	1.382728
C21	C23	1.380156
C22	C23	1.379505
C23	H35	1.081432

Total SCF energy

	Value	Units
Total Energy	-2049.15070449	Eh
Nuclear Repulsion	2281.31397825	Eh
Electronic Energy	-4330.46468275	Eh
One Electron Energy	-7359.22964081	Eh
Two Electron Energy	3028.76495806	Eh
Potential Energy	-4092.73489103	Eh
Kinetic Energy	2043.58418654	Eh
Virial Ratio	2.00272390
Dispersion correction	-0.017095670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19738	13.05135	-0.14603
y	-29.64935	29.16360	-0.48575
z	-13.67378	12.77396	-0.89981
μ [Debye]			2.62549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15070449	Eh
Final Single Point Energy	-2049.16780016
Nuclear Repulsion	2281.31397825	Eh
Dispersion correction	-0.017095670	Eh

Report data

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