GENERAL INFO

Title: SP_sm5-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337724
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H9F3NO
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C10 1.479621
C1 C6 1.507891
C1 N2 1.281272
N2 O3 1.523963
O3 H4 0.974318
O3 H5 0.990924
C6 H7 1.093866
C6 H8 1.091991
C6 C9 1.528824
C9 F21 1.331893
C9 F23 1.340974
C9 F22 1.344097
C10 C12 1.405531
C10 C11 1.401780
C11 C13 1.389147
C11 H14 1.085437
C12 H16 1.086796
C12 C15 1.392039
C13 C17 1.395143
C13 H18 1.084284
C15 H19 1.084211
C15 C17 1.393033
C17 H20 1.084581

Total SCF energy

Value Units
Total Energy -777.64393704117663 Eh
Nuclear Repulsion 939.95704035683184 Eh
Electronic Energy -1717.60100713905649 Eh
One Electron Energy -2916.54423216490341 Eh
Two Electron Energy 1198.94322502584691 Eh
Potential Energy -1552.07545829365017 Eh
Kinetic Energy 774.43152125247343 Eh
Virial Ratio 2.00414809534548
Dispersion correction -0.009560343 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -777.64393704 Eh
Final Single Point Energy -777.65349738
Nuclear Repulsion 939.95704036 Eh
Dispersion correction -0.009560343 Eh

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