GENERAL INFO

Title: C_7_P_1_7_F_P_1_7_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487249
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CHF3
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 H5 1.090171
C1 F4 1.330898
C1 F2 1.331243
C1 F3 1.330762

Total SCF energy

Value Units
Total Energy -337.60869264 Eh
Nuclear Repulsion 134.02400826 Eh
Electronic Energy -471.63270090 Eh
One Electron Energy -735.76144946 Eh
Two Electron Energy 264.12874856 Eh
Potential Energy -673.37414393 Eh
Kinetic Energy 335.76545130 Eh
Virial Ratio 2.00548967

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.05573 -0.03623 0.01950
y 0.07328 -0.04588 0.02740
z 1.64484 -1.04008 0.60476
μ [Debye] 1.53956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -337.60869264 Eh
Dispersion correction -0.0008811 Eh
Final Single Point Energy -337.58363992 Eh
Nuclear Repulsion 134.02400826 Eh
Zero point vibrational energy 0.02619518 Eh
Total enthalpy -337.55305851 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00082453 Eh
Rotational entropy 0.01129444 Eh
Translational entropy 0.01836636 Eh
Final entropy 0.03048533 Eh
Final Gibbs free energy -337.58354384 Eh

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