GENERAL INFO

Title: /Fragment CH2CHF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337084
Program: Orca 5.0.3 - RELEASE
Author: Lee, Arthur
Formula: C2H3F
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 0

Bond distances

Atom1 Atom2 Distance
C1 F6 1.338787
C1 H2 1.082178
C1 C3 1.314849
C3 H5 1.080678
C3 H4 1.079099

Total SCF energy

Value Units
Total Energy -177.82178981 Eh
Nuclear Repulsion 67.06340249 Eh
Electronic Energy -244.88519230 Eh
One Electron Energy -376.11571081 Eh
Two Electron Energy 131.23051851 Eh
Potential Energy -354.81506796 Eh
Kinetic Energy 176.99327815 Eh
Virial Ratio 2.00468103

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.65608 0.36327 -0.29281
y 4.25948 -3.77669 0.48279
z 0.00000 -0.00000 -0.00000
μ [Debye] 1.43521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -177.82178981 Eh
Final Single Point Energy -177.82608421
Nuclear Repulsion 67.06340249 Eh
Zero point vibrational energy 0.04455889 Eh
Total enthalpy -177.77725384 Eh
Final Gibbs free energy -177.80585791 Eh

Report data Creative Commons License
This HTML file Creative Commons License