GENERAL INFO

Title: Se_2_R_1_2_R_1_2_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488035
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4Se
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 2

Bond distances

Atom1 Atom2 Distance
Se1 C2 1.810321
Se1 H3 1.492050
C2 H6 1.152861
C2 H5 1.093660
C2 H4 1.152645

Total SCF energy

Value Units
Total Energy -2439.87726812 Eh
Nuclear Repulsion 104.62912971 Eh
Electronic Energy -2544.50639782 Eh
One Electron Energy -3578.33095888 Eh
Two Electron Energy 1033.82456105 Eh
Potential Energy -4877.86978227 Eh
Kinetic Energy 2437.99251415 Eh
Virial Ratio 2.00077308

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.54372 5.24647 -1.29725
y 4.50607 -3.55093 0.95514
z -1.54332 1.20929 -0.33403
μ [Debye] 4.18182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2439.87726812 Eh
Dispersion correction -0.00160682 Eh
Final Single Point Energy -2439.86530087 Eh
Nuclear Repulsion 104.62912971 Eh
Zero point vibrational energy 0.04014953 Eh
Total enthalpy -2439.82050158 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00126233 Eh
Rotational entropy 0.00998205 Eh
Translational entropy 0.01879864 Eh
Final entropy 0.03004302 Eh
Final Gibbs free energy -2439.85054461 Eh

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