GENERAL INFO

Title: /Transition_State 333_tri_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337104
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C3H2F3O2
Calculation type: Single point
Method: DFT ( M062X )

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 C2 1.344357
C1 F7 1.330052
C1 F9 1.330442
C2 H10 1.077565
C2 H3 1.077511
C4 O5 1.161219
C4 O6 1.161409

Total SCF energy

Value Units
Total Energy -565.57276133 Eh
Nuclear Repulsion 381.42901449 Eh
Electronic Energy -947.00177582 Eh
One Electron Energy -1551.73735209 Eh
Two Electron Energy 604.73557627 Eh
Potential Energy -1129.03756444 Eh
Kinetic Energy 563.46480311 Eh
Virial Ratio 2.00374106

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.87187 -1.60431 0.26755
y 1.39303 -1.30419 0.08884
z 5.21053 -4.66700 0.54353
μ [Debye] 1.55633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.57276133 Eh
Final Single Point Energy -565.57276133
Nuclear Repulsion 381.42901449 Eh
Zero point vibrational energy 0.0499093 Eh
Total enthalpy -565.51337264 Eh
Final Gibbs free energy -565.55652821 Eh

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