GENERAL INFO

Title: C_9_R_1_9_R_1_9_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487279
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H3F
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 1.160849
C2 C3 1.337157
C3 H5 1.138634
C3 H6 1.138767
C3 H4 1.138804

Total SCF energy

Value Units
Total Energy -176.40663365 Eh
Nuclear Repulsion 68.84269436 Eh
Electronic Energy -245.24932800 Eh
One Electron Energy -363.22271927 Eh
Two Electron Energy 117.97339126 Eh
Potential Energy -351.75772527 Eh
Kinetic Energy 175.35109162 Eh
Virial Ratio 2.00601959

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -5.97745 3.84801 -2.12944
y 0.02450 -0.01591 0.00859
z -0.05782 0.03728 -0.02054
μ [Debye] 5.41291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -176.40663365 Eh
Dispersion correction -0.00130201 Eh
Final Single Point Energy -176.40215136 Eh
Nuclear Repulsion 68.84269436 Eh
Zero point vibrational energy 0.03920295 Eh
Total enthalpy -176.35827448 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00129214 Eh
Rotational entropy 0.00992647 Eh
Translational entropy 0.01777282 Eh
Final entropy 0.02899143 Eh
Final Gibbs free energy -176.38726592 Eh

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