GENERAL INFO

Title: SP_ts4-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337620
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H11FNO
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 C3 1.621508
C1 N2 1.222459
C1 C12 1.445825
C3 H5 1.095984
C3 C9 1.530030
C3 H4 1.095104
O6 H8 0.964847
O6 H7 0.964696
C9 F23 1.374941
C9 H10 1.093403
C9 H11 1.092120
C12 C14 1.405783
C12 C13 1.404508
C13 H16 1.085022
C13 C15 1.386107
C14 C17 1.387348
C14 H18 1.083255
C15 H20 1.083950
C15 C19 1.395908
C17 H21 1.084057
C17 C19 1.394921
C19 H22 1.084820

Total SCF energy

Value Units
Total Energy -579.09648115870743 Eh
Nuclear Repulsion 665.76704180741763 Eh
Electronic Energy -1244.86355940444469 Eh
One Electron Energy -2094.65283749469199 Eh
Two Electron Energy 849.78927809024731 Eh
Potential Energy -1155.56601288954880 Eh
Kinetic Energy 576.46953173084148 Eh
Virial Ratio 2.00455696144075
Dispersion correction -0.008145168 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.09648116 Eh
Final Single Point Energy -579.10462633
Nuclear Repulsion 665.76704181 Eh
Dispersion correction -0.008145168 Eh

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