GENERAL INFO

Title: C_1_P_1_1_F_1_P_1_1_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486910
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH2F
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 1

Bond distances

Atom1 Atom2 Distance
C1 F2 1.232693
C1 H3 1.090608
C1 H4 1.090566

Total SCF energy

Value Units
Total Energy -138.46063758 Eh
Nuclear Repulsion 34.07563766 Eh
Electronic Energy -172.53627524 Eh
One Electron Energy -252.30902186 Eh
Two Electron Energy 79.77274662 Eh
Potential Energy -276.14036872 Eh
Kinetic Energy 137.67973114 Eh
Virial Ratio 2.00567191

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.70477 1.26110 -1.44367
y 0.30438 -0.14202 0.16237
z -0.10221 0.04727 -0.05494
μ [Debye] 3.69530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -138.46063758 Eh
Dispersion correction -0.00052319 Eh
Final Single Point Energy -138.45322859 Eh
Nuclear Repulsion 34.07563766 Eh
Zero point vibrational energy 0.02783165 Eh
Total enthalpy -138.42158876 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0000363 Eh
Rotational entropy 0.00837375 Eh
Translational entropy 0.01730215 Eh
Final entropy 0.02571219 Eh
Final Gibbs free energy -138.44730095 Eh

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