GENERAL INFO

Title: C_5_P_1_5_F_1_P_1_5_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487222
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F
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 H10 1.083194
C1 H12 1.094896
C1 C2 1.464642
C1 H11 1.093685
C2 F3 1.295710
C2 C4 1.394405
C4 C5 1.420613
C4 C9 1.418275
C5 H13 1.080916
C5 C6 1.371807
C6 C7 1.395807
C6 H14 1.080524
C7 H15 1.082373
C7 C8 1.395176
C8 C9 1.372190
C8 H16 1.080465
C9 H17 1.080477

Total SCF energy

Value Units
Total Energy -408.36277100 Eh
Nuclear Repulsion 414.43263840 Eh
Electronic Energy -822.79540941 Eh
One Electron Energy -1363.70157836 Eh
Two Electron Energy 540.90616895 Eh
Potential Energy -813.79088032 Eh
Kinetic Energy 405.42810932 Eh
Virial Ratio 2.00723843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.68927 1.91423 0.22496
y 5.36463 -4.70033 0.66430
z -1.15299 1.01189 -0.14110
μ [Debye] 1.81842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.362771 Eh
Dispersion correction -0.00929352 Eh
Final Single Point Energy -408.34686175 Eh
Nuclear Repulsion 414.4326384 Eh
Zero point vibrational energy 0.14166774 Eh
Total enthalpy -408.19644381 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00837888 Eh
Rotational entropy 0.01367739 Eh
Translational entropy 0.01916616 Eh
Final entropy 0.04122243 Eh
Final Gibbs free energy -408.23766623 Eh

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