GENERAL INFO

Title: /Transition_State 32_di_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337108
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C3H3F2O2
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 F7 1.710414
C1 H10 1.083424
C1 C2 1.372974
C1 H9 1.086741
C2 H3 1.077524
C2 F8 1.391549
C4 O5 1.174784
C4 O6 1.169662

Total SCF energy

Value Units
Total Energy -466.27593393 Eh
Nuclear Repulsion 298.32076487 Eh
Electronic Energy -764.59669880 Eh
One Electron Energy -1246.42684003 Eh
Two Electron Energy 481.83014123 Eh
Potential Energy -930.77192547 Eh
Kinetic Energy 464.49599154 Eh
Virial Ratio 2.00383199

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.83033 1.81631 -0.01403
y -3.50329 3.23005 -0.27324
z 0.89966 -0.11153 0.78813
μ [Debye] 2.12054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.27593393 Eh
Final Single Point Energy -466.27593393
Nuclear Repulsion 298.32076487 Eh
Zero point vibrational energy 0.0579659 Eh
Total enthalpy -466.2093373 Eh
Final Gibbs free energy -466.25022504 Eh

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