GENERAL INFO

Title: /Precursor 22_di
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337120
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H3F2O2
Calculation type: Geometry optimization Minimum
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 H3 1.089928
C1 H9 1.091656
C1 H2 1.086823
C1 C4 1.507083
C4 F10 1.380828
C4 F8 1.368846
C4 C5 1.568985
C5 O7 1.244260
C5 O6 1.235025

Total SCF energy

Value Units
Total Energy -466.36097929 Eh
Nuclear Repulsion 320.39586694 Eh
Electronic Energy -786.75684623 Eh
One Electron Energy -1290.30839232 Eh
Two Electron Energy 503.55154609 Eh
Potential Energy -930.90077564 Eh
Kinetic Energy 464.53979636 Eh
Virial Ratio 2.00392040

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.86527 2.24499 0.37972
y -2.19814 0.08361 -2.11454
z -5.63416 5.12302 -0.51113
μ [Debye] 5.61312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.36097929 Eh
Final Single Point Energy -466.36309816
Nuclear Repulsion 320.39586694 Eh
Zero point vibrational energy 0.06230049 Eh
Total enthalpy -466.29312316 Eh
Final Gibbs free energy -466.33160805 Eh

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