GENERAL INFO

Title: C_8_R_1_8_R_1_8_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487267
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.152882
C2 F3 1.152870

Total SCF energy

Value Units
Total Energy -236.03771107 Eh
Nuclear Repulsion 68.16246031 Eh
Electronic Energy -304.20017138 Eh
One Electron Energy -444.08069872 Eh
Two Electron Energy 139.88052734 Eh
Potential Energy -470.73742429 Eh
Kinetic Energy 234.69971322 Eh
Virial Ratio 2.00570089

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00002 0.00002
y -0.00093 -0.00311 -0.00404
z -0.00000 -0.00000 -0.00000
μ [Debye] 0.01027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -236.03771107 Eh
Dispersion correction -0.00035947 Eh
Final Single Point Energy -236.03351337 Eh
Nuclear Repulsion 68.16246031 Eh
Zero point vibrational energy 0.00950669 Eh
Total enthalpy -236.02002842 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00027157 Eh
Rotational entropy 0.00377982 Eh
Translational entropy 0.01788976 Eh
Final entropy 0.02194115 Eh
Final Gibbs free energy -236.04196957 Eh

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