GENERAL INFO

Title: Se_1_P_1_1_F_P_1_1_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487897
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2F2Se
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
Se1 H5 1.459823
Se1 F3 1.817288
Se1 F2 1.817194
Se1 H4 1.457451

Total SCF energy

Value Units
Total Energy -2600.91665722 Eh
Nuclear Repulsion 223.42743513 Eh
Electronic Energy -2824.34409234 Eh
One Electron Energy -4067.79496077 Eh
Two Electron Energy 1243.45086843 Eh
Potential Energy -5199.08237208 Eh
Kinetic Energy 2598.16571486 Eh
Virial Ratio 2.00105880

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.93981 0.82198 -0.11783
y -2.01472 1.75943 -0.25529
z 0.25761 -0.24030 0.01730
μ [Debye] 0.71603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2600.91665722 Eh
Dispersion correction -0.00114478 Eh
Final Single Point Energy -2600.8966455 Eh
Nuclear Repulsion 223.42743513 Eh
Zero point vibrational energy 0.0228284 Eh
Total enthalpy -2600.8687173 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00206151 Eh
Rotational entropy 0.01082916 Eh
Translational entropy 0.01911727 Eh
Final entropy 0.03200795 Eh
Final Gibbs free energy -2600.90072525 Eh

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