Transfluthrin_CONF88_gas

Title:	Transfluthrin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407521
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_CONF88_gas
Cl	-4.229229	2.246158	-0.005981
Cl	-6.342444	0.490517	-0.883132
F	1.903098	1.519047	1.088896
F	3.413924	-1.243080	-2.404630
F	5.389033	-2.136861	-0.839358
F	3.893192	0.616415	2.653988
O	0.188079	0.255719	-1.029607
O	0.535173	-1.820200	-1.780361
C	-1.796876	-1.367753	0.829165
C	-1.491352	-1.361004	-0.651866
C	-2.436786	-0.338491	-0.065172
C	-0.766652	-0.889349	1.823085
C	-2.608757	-2.534791	1.338456
C	-3.859815	-0.388841	-0.424665
C	-0.158769	-1.025241	-1.210069
C	-4.690189	0.646949	-0.433867
C	1.455710	0.658001	-1.535565
C	2.589586	0.146917	-0.691960
C	2.748739	0.607570	0.608107
C	3.500017	-0.787559	-1.162862
C	4.528748	-1.245456	-0.355649
C	3.771235	0.147641	1.415113
C	4.669543	-0.785497	0.936922
H	-1.940209	-2.181557	-1.201539
H	-2.030062	0.659512	0.040154
H	-1.249771	-0.658664	2.773787
H	-0.022263	-1.665346	2.012146
H	-0.245478	0.007887	1.499880
H	-3.305914	-2.927436	0.599304
H	-1.949283	-3.354932	1.626000
H	-3.186642	-2.246874	2.218028
H	-4.280461	-1.343110	-0.717338
H	1.431065	1.746308	-1.515164
H	1.574524	0.343672	-2.571662
H	5.474020	-1.145232	1.563780

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	1.718441
Cl2	C16	1.719377
F3	C19	1.333063
F4	C20	1.325481
F5	C21	1.329913
F6	C22	1.330201
O7	C15	1.339302
O7	C17	1.422924
O8	C15	1.199478
C9	C12	1.509341
C9	C13	1.510134
C9	C10	1.512231
C9	C11	1.506222
C10	C15	1.483275
C10	H24	1.084860
C10	C11	1.511155
C11	C14	1.468599
C11	H25	1.082833
C12	H26	1.091079
C12	H28	1.086792
C12	H27	1.091801
C13	H30	1.090971
C13	H31	1.091098
C13	H29	1.089286
C14	C16	1.327579
C14	H32	1.083157
C17	C18	1.502848
C17	H34	1.089227
C17	H33	1.088777
C18	C19	1.388418
C18	C20	1.387040
C19	C22	1.381409
C20	C21	1.385478
C21	C23	1.379176
C22	C23	1.380714
C23	H35	1.081454

Total SCF energy

	Value	Units
Total Energy	-2049.14921416	Eh
Nuclear Repulsion	2253.03049728	Eh
Electronic Energy	-4302.17971143	Eh
One Electron Energy	-7302.24961957	Eh
Two Electron Energy	3000.06990814	Eh
Potential Energy	-4092.72347087	Eh
Kinetic Energy	2043.57425671	Eh
Virial Ratio	2.00272804
Dispersion correction	-0.018180551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05751	8.26842	0.21091
y	-13.63826	13.63628	-0.00198
z	7.35921	-6.84155	0.51766
μ [Debye]			1.42081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14921416	Eh
Final Single Point Energy	-2049.16739471
Nuclear Repulsion	2253.03049728	Eh
Dispersion correction	-0.018180551	Eh

Report data

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