GENERAL INFO

Title: /Precursor 3332_tetra
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337113
Program: Orca 5.0.3 - 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 F10 1.337913
C1 F8 1.332282
C1 C2 1.517505
C1 F7 1.354777
C2 F9 1.378969
C2 H3 1.092015
C2 C4 1.573322
C4 O5 1.240936
C4 O6 1.230912

Total SCF energy

Value Units
Total Energy -664.85909516 Eh
Nuclear Repulsion 500.30605242 Eh
Electronic Energy -1165.16514758 Eh
One Electron Energy -1927.71336152 Eh
Two Electron Energy 762.54821394 Eh
Potential Energy -1326.89845810 Eh
Kinetic Energy 662.03936293 Eh
Virial Ratio 2.00425916

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.54968 0.73098 0.18129
y 2.81042 -5.41846 -2.60804
z 3.33496 -3.90917 -0.57421
μ [Debye] 6.80350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -664.85909516 Eh
Final Single Point Energy -664.88251982
Nuclear Repulsion 500.30605242 Eh
Zero point vibrational energy 0.04761289 Eh
Total enthalpy -664.82603635 Eh
Final Gibbs free energy -664.86803358 Eh

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