Transfluthrin_CONF34_gas

Title:	Transfluthrin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406302
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_CONF34_gas
Cl	-4.980171	0.667982	2.072837
Cl	-5.411020	2.554636	-0.066658
F	2.210810	1.206803	1.632169
F	3.624783	-2.283927	-1.177841
F	5.661316	-0.762215	-2.038481
F	4.250598	2.726924	0.765081
O	0.594724	-1.047167	-0.061969
O	-0.754264	-2.110762	1.367564
C	-2.829083	-1.883131	-0.958702
C	-1.671330	-0.998973	-0.544719
C	-3.061644	-0.773557	0.023561
C	-2.946063	-3.301990	-0.456974
C	-3.299482	-1.728594	-2.386491
C	-3.786258	0.451844	-0.333336
C	-0.602944	-1.459491	0.369307
C	-4.611126	1.125331	0.459664
C	1.719459	-1.407329	0.737915
C	2.873060	-0.580552	0.259199
C	3.053452	0.712467	0.729575
C	3.766925	-1.054484	-0.688677
C	4.817588	-0.271872	-1.135050
C	4.102039	1.496311	0.284781
C	4.990928	1.009066	-0.652381
H	-1.338635	-0.294607	-1.298685
H	-3.176630	-1.099567	1.051049
H	-2.319286	-3.972933	-1.046896
H	-2.664731	-3.411219	0.586530
H	-3.978604	-3.638280	-0.562337
H	-4.367907	-1.936211	-2.462680
H	-3.125197	-0.732818	-2.792285
H	-2.776297	-2.434342	-3.032827
H	-3.641961	0.857850	-1.326826
H	1.928837	-2.472749	0.635407
H	1.519870	-1.218008	1.793000
H	5.811149	1.621414	-1.001586

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	1.716884
Cl2	C16	1.720395
F3	C19	1.330071
F4	C20	1.330795
F5	C21	1.329850
F6	C22	1.329348
O7	C15	1.338065
O7	C17	1.426380
O8	C15	1.201486
C9	C12	1.509495
C9	C13	1.511204
C9	C10	1.514434
C9	C11	1.500027
C10	H24	1.084104
C10	C11	1.518791
C10	C15	1.479516
C11	H25	1.084083
C11	C14	1.467668
C12	H27	1.086269
C12	H28	1.091024
C12	H26	1.091339
C13	H31	1.090666
C13	H29	1.091074
C13	H30	1.089318
C14	H32	1.082906
C14	C16	1.327720
C17	H33	1.090627
C17	H34	1.090359
C17	C18	1.497840
C18	C19	1.387693
C18	C20	1.386389
C19	C22	1.382674
C20	C21	1.384060
C21	C23	1.379789
C22	C23	1.380509
C23	H35	1.081516

Total SCF energy

	Value	Units
Total Energy	-2049.15315793	Eh
Nuclear Repulsion	2168.72254027	Eh
Electronic Energy	-4217.87569821	Eh
One Electron Energy	-7133.54453499	Eh
Two Electron Energy	2915.66883678	Eh
Potential Energy	-4092.72300764	Eh
Kinetic Energy	2043.56984971	Eh
Virial Ratio	2.00273213
Dispersion correction	-0.015734240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.86483	17.35244	0.48760
y	-22.20894	21.97550	-0.23344
z	-10.99061	10.09377	-0.89685
μ [Debye]			2.66172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15315793	Eh
Final Single Point Energy	-2049.16889217
Nuclear Repulsion	2168.72254027	Eh
Dispersion correction	-0.015734240	Eh

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