GENERAL INFO

Title: /Precursor 333_tri
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337115
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C3H2F3O2
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 F9 1.342549
C1 F8 1.340021
C1 C2 1.493226
C1 F7 1.366140
C2 H10 1.089263
C2 H3 1.089750
C2 C4 1.579366
C4 O5 1.239978
C4 O6 1.240138

Total SCF energy

Value Units
Total Energy -565.61101755 Eh
Nuclear Repulsion 398.58679838 Eh
Electronic Energy -964.19781593 Eh
One Electron Energy -1585.15154312 Eh
Two Electron Energy 620.95372719 Eh
Potential Energy -1128.72511447 Eh
Kinetic Energy 563.11409692 Eh
Virial Ratio 2.00443413

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.99407 -1.53884 0.45524
y 2.48507 -5.15190 -2.66683
z 4.55852 -5.29222 -0.73370
μ [Debye] 7.12498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.61101755 Eh
Final Single Point Energy -565.63163938
Nuclear Repulsion 398.58679838 Eh
Zero point vibrational energy 0.05513731 Eh
Total enthalpy -565.56832396 Eh
Final Gibbs free energy -565.60903867 Eh

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