GENERAL INFO

Title: /Precursor 3322_tetra
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337114
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3HF4O2
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 F8 1.351800
C1 F6 1.349039
C1 C2 1.526596
C1 H10 1.095491
C2 F7 1.364058
C2 F9 1.365393
C2 C3 1.579390
C3 O4 1.234705
C3 O5 1.233601

Total SCF energy

Value Units
Total Energy -664.84683691 Eh
Nuclear Repulsion 504.64283813 Eh
Electronic Energy -1169.48967504 Eh
One Electron Energy -1936.79344912 Eh
Two Electron Energy 767.30377408 Eh
Potential Energy -1326.94475508 Eh
Kinetic Energy 662.09791817 Eh
Virial Ratio 2.00415183

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.12043 0.59330 0.47287
y 0.77813 -3.43544 -2.65731
z 0.08243 -0.81034 -0.72791
μ [Debye] 7.10557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -664.84683691 Eh
Final Single Point Energy -664.87034025
Nuclear Repulsion 504.64283813 Eh
Zero point vibrational energy 0.0475371 Eh
Total enthalpy -664.81371648 Eh
Final Gibbs free energy -664.85667534 Eh

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