GENERAL INFO

Title: SP_ts4-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337619
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H12FN2O2
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 N2 1.200383
C1 C3 1.709308
C1 C15 1.446469
C3 H5 1.092833
C3 C12 1.525512
C3 H4 1.095784
O6 H8 0.960993
O6 H7 0.973932
O9 H10 0.962494
O9 H11 0.962695
C12 F25 1.375111
C12 H13 1.093013
C12 H14 1.093188
C15 C17 1.397427
C15 C16 1.397727
C16 H19 1.083319
C16 C18 1.393793
C17 C20 1.391320
C17 H21 1.084451
C18 H23 1.085582
C18 N22 1.332766
C20 H24 1.085406
C20 N22 1.334330

Total SCF energy

Value Units
Total Energy -671.58163534767357 Eh
Nuclear Repulsion 773.05673614729176 Eh
Electronic Energy -1444.63843169392703 Eh
One Electron Energy -2435.17201535089134 Eh
Two Electron Energy 990.53358365696442 Eh
Potential Energy -1340.21732712864559 Eh
Kinetic Energy 668.63569178097191 Eh
Virial Ratio 2.00440590235148
Dispersion correction -0.009236430 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -671.58163535 Eh
Final Single Point Energy -671.59087178
Nuclear Repulsion 773.05673615 Eh
Dispersion correction -0.009236430 Eh

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