GENERAL INFO

Title: /Precursor 332_tri
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337116
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 F8 1.360171
C1 F7 1.371758
C1 H9 1.088914
C1 C2 1.505697
C2 F10 1.392694
C2 H3 1.091407
C2 C4 1.565292
C4 O6 1.244005
C4 O5 1.238655

Total SCF energy

Value Units
Total Energy -565.59057498 Eh
Nuclear Repulsion 393.60991502 Eh
Electronic Energy -959.20049000 Eh
One Electron Energy -1575.52685008 Eh
Two Electron Energy 616.32636008 Eh
Potential Energy -1128.85705628 Eh
Kinetic Energy 563.26648130 Eh
Virial Ratio 2.00412610

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.41176 0.76026 0.34849
y 2.14574 -4.46736 -2.32162
z 0.74591 -1.46068 -0.71478
μ [Debye] 6.23766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.59057498 Eh
Final Single Point Energy -565.61166604
Nuclear Repulsion 393.60991502 Eh
Zero point vibrational energy 0.05597562 Eh
Total enthalpy -565.54739479 Eh
Final Gibbs free energy -565.5880463 Eh

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