Transfluthrin_CONF39_gas

Title:	Transfluthrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406299
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_CONF39_gas
Cl	-3.749262	1.870829	-0.589420
Cl	-5.937952	0.456287	-1.834515
F	3.421206	2.585637	-0.842754
F	2.106201	-1.202888	1.607249
F	4.353439	-2.470117	0.852220
F	5.664251	1.322314	-1.579692
O	0.346239	0.665852	0.187149
O	-0.791097	0.489553	2.115314
C	-2.014675	-1.974016	0.571485
C	-1.603054	-0.576555	0.136078
C	-2.988913	-0.846118	0.662921
C	-1.468227	-2.576782	1.842328
C	-2.167112	-2.975830	-0.547846
C	-4.155867	-0.751756	-0.242072
C	-0.673624	0.238391	0.947515
C	-4.557477	0.374860	-0.815241
C	1.412113	1.372424	0.810560
C	2.700544	0.718829	0.401089
C	3.631395	1.342746	-0.413572
C	2.974848	-0.576630	0.817508
C	4.131367	-1.227261	0.434788
C	4.794951	0.694112	-0.794635
C	5.052755	-0.593951	-0.376225
H	-1.501933	-0.443797	-0.934994
H	-3.162181	-0.464241	1.666193
H	-2.097289	-3.413798	2.150806
H	-0.459472	-2.962627	1.685815
H	-1.431855	-1.868691	2.666478
H	-2.865417	-3.766322	-0.264910
H	-2.532709	-2.522789	-1.469878
H	-1.209156	-3.448045	-0.769776
H	-4.741682	-1.644130	-0.429818
H	1.303240	1.364473	1.895715
H	1.378013	2.409890	0.480842
H	5.960920	-1.097845	-0.677705

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	1.715264
Cl2	C16	1.717923
F3	C19	1.331599
F4	C20	1.330578
F5	C21	1.329758
F6	C22	1.329148
O7	C17	1.422664
O7	C15	1.342013
O8	C15	1.200265
C9	C12	1.508965
C9	C13	1.509891
C9	C11	1.493203
C9	C10	1.520496
C10	C11	1.506928
C10	H24	1.083995
C10	C15	1.478650
C11	C14	1.479763
C11	H25	1.087385
C12	H28	1.087170
C12	H26	1.091546
C12	H27	1.091311
C13	H31	1.090834
C13	H30	1.090436
C13	H29	1.092044
C14	H32	1.083863
C14	C16	1.326302
C17	C18	1.501635
C17	H34	1.089134
C17	H33	1.090632
C18	C19	1.385434
C18	C20	1.388114
C19	C22	1.385568
C20	C21	1.381062
C21	C23	1.381224
C22	C23	1.378636
C23	H35	1.081463

Total SCF energy

	Value	Units
Total Energy	-2049.15006874	Eh
Nuclear Repulsion	2236.63983520	Eh
Electronic Energy	-4285.78990395	Eh
One Electron Energy	-7269.60676328	Eh
Two Electron Energy	2983.81685933	Eh
Potential Energy	-4092.72740199	Eh
Kinetic Energy	2043.57733325	Eh
Virial Ratio	2.00272695
Dispersion correction	-0.017581183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.98811	12.38868	0.40057
y	-20.06581	19.28445	-0.78136
z	8.89552	-9.14008	-0.24456
μ [Debye]			2.31678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15006874	Eh
Final Single Point Energy	-2049.16764992
Nuclear Repulsion	2236.6398352	Eh
Dispersion correction	-0.017581183	Eh

Report data

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