GENERAL INFO

Title: /Transition_State 33_di_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337107
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C3H3F2O2
Calculation type: Geometry optimization TS
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 1.392780
C1 H7 1.089061
C1 F9 1.539823
C1 F8 1.405751
C2 H10 1.079030
C2 H3 1.080772
C4 O5 1.158547
C4 O6 1.160124

Total SCF energy

Value Units
Total Energy -466.29213077 Eh
Nuclear Repulsion 292.45482047 Eh
Electronic Energy -758.74695123 Eh
One Electron Energy -1233.90144723 Eh
Two Electron Energy 475.15449600 Eh
Potential Energy -930.82129613 Eh
Kinetic Energy 464.52916537 Eh
Virial Ratio 2.00379517

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 3.51306 -3.25420 0.25886
y -0.85648 1.98203 1.12555
z 3.45682 -3.60381 -0.14700
μ [Debye] 2.95929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.29213077 Eh
Final Single Point Energy -466.29773189
Nuclear Repulsion 292.45482047 Eh
Zero point vibrational energy 0.05696206 Eh
Total enthalpy -466.22722826 Eh
Final Gibbs free energy -466.26729222 Eh

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