GENERAL INFO

Title: /Precursor 32_di
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337119
Program: Orca 5.0.3 - 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 H9 1.087521
C1 F7 1.400626
C1 C2 1.499700
C1 H10 1.092317
C2 H3 1.093386
C2 F8 1.389297
C2 C4 1.564271
C4 O5 1.248126
C4 O6 1.233454

Total SCF energy

Value Units
Total Energy -466.32731877 Eh
Nuclear Repulsion 304.60300615 Eh
Electronic Energy -770.93032491 Eh
One Electron Energy -1258.47346165 Eh
Two Electron Energy 487.54313674 Eh
Potential Energy -930.73960781 Eh
Kinetic Energy 464.41228905 Eh
Virial Ratio 2.00412356

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.86032 3.15517 0.29485
y 0.36436 -2.39387 -2.02951
z -0.64328 0.10084 -0.54244
μ [Debye] 5.39202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.32731877 Eh
Final Single Point Energy -466.34858521
Nuclear Repulsion 304.60300615 Eh
Zero point vibrational energy 0.06362765 Eh
Total enthalpy -466.27736775 Eh
Final Gibbs free energy -466.31612589 Eh

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