GENERAL INFO

Title: C_3_P_1_3_F_P_1_3_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487177
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H6F2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H8 1.089204
C1 H7 1.089091
C1 C2 1.509405
C1 H6 1.089564
C2 F3 1.368179
C2 C5 1.509632
C2 F4 1.368286
C5 H9 1.089225
C5 H10 1.089167
C5 H11 1.089608

Total SCF energy

Value Units
Total Energy -317.01634210 Eh
Nuclear Repulsion 199.15055565 Eh
Electronic Energy -516.16689775 Eh
One Electron Energy -831.88352883 Eh
Two Electron Energy 315.71663108 Eh
Potential Energy -632.02466721 Eh
Kinetic Energy 315.00832511 Eh
Virial Ratio 2.00637449

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.80170 0.70920 -0.09251
y 6.94174 -6.13996 0.80178
z 2.85123 -2.52099 0.33024
μ [Debye] 2.21657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -317.0163421 Eh
Dispersion correction -0.00366283 Eh
Final Single Point Energy -316.99597099 Eh
Nuclear Repulsion 199.15055565 Eh
Zero point vibrational energy 0.0906692 Eh
Total enthalpy -316.89886716 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00408508 Eh
Rotational entropy 0.01206379 Eh
Translational entropy 0.01855657 Eh
Final entropy 0.03470544 Eh
Final Gibbs free energy -316.93357261 Eh

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