GENERAL INFO

Title: SP_ts5-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337617
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H5F3NO
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 1.697729
C1 N2 1.189417
C1 H6 1.085206
C3 H5 1.094581
C3 H4 1.095509
C3 C10 1.538724
O7 H8 0.963631
O7 H9 0.963758
C10 F11 1.325289
C10 F12 1.325794
C10 F13 1.338138

Total SCF energy

Value Units
Total Energy -546.52993981059024 Eh
Nuclear Repulsion 401.22183103708124 Eh
Electronic Energy -947.75176587389774 Eh
One Electron Energy -1537.37782000827860 Eh
Two Electron Energy 589.62605413438087 Eh
Potential Energy -1091.03755084984618 Eh
Kinetic Energy 544.50761103925595 Eh
Virial Ratio 2.00371405051157
Dispersion correction -0.003351379 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -546.52993981 Eh
Final Single Point Energy -546.53329119
Nuclear Repulsion 401.22183104 Eh
Dispersion correction -0.003351379 Eh

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