GENERAL INFO

Title: /Transition_State trans_332_tri_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337105
Program: Orca 5.0.4 - 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 1.379524
C1 H9 1.089419
C1 F7 1.377579
C1 F8 1.606035
C2 F10 1.403326
C2 H3 1.076833
C4 O5 1.160489
C4 O6 1.159074

Total SCF energy

Value Units
Total Energy -565.53825365 Eh
Nuclear Repulsion 374.63279771 Eh
Electronic Energy -940.17105135 Eh
One Electron Energy -1538.42466566 Eh
Two Electron Energy 598.25361430 Eh
Potential Energy -1128.97850637 Eh
Kinetic Energy 563.44025273 Eh
Virial Ratio 2.00372356

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.74538 -0.78515 -0.03977
y 0.33992 -0.04131 0.29861
z 1.27594 -0.93486 0.34108
μ [Debye] 1.15669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.53825365 Eh
Final Single Point Energy -565.53825365
Nuclear Repulsion 374.63279771 Eh
Zero point vibrational energy 0.04972814 Eh
Total enthalpy -565.47873776 Eh
Final Gibbs free energy -565.52275358 Eh

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