GENERAL INFO

Title: Se_12_P_1_12_O_P_1_12_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487804
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2OSe
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
N1 Se2 1.834004
N1 H6 1.014317
N1 H5 1.012883
Se2 N3 1.834248
Se2 O4 1.605598
N3 H7 1.014348
N3 H8 1.012768

Total SCF energy

Value Units
Total Energy -2587.12484228 Eh
Nuclear Repulsion 313.49071132 Eh
Electronic Energy -2900.61555360 Eh
One Electron Energy -4221.45371896 Eh
Two Electron Energy 1320.83816536 Eh
Potential Energy -5171.33588925 Eh
Kinetic Energy 2584.21104697 Eh
Virial Ratio 2.00112754

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.27651 0.03288 0.30939
y -4.29936 2.31907 -1.98028
z 6.57062 -6.13735 0.43327
μ [Debye] 5.21222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2587.12484228 Eh
Dispersion correction -0.00298508 Eh
Final Single Point Energy -2587.10779768 Eh
Nuclear Repulsion 313.49071132 Eh
Zero point vibrational energy 0.05653055 Eh
Total enthalpy -2587.04458103 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00462513 Eh
Rotational entropy 0.01198346 Eh
Translational entropy 0.01920981 Eh
Final entropy 0.0358184 Eh
Final Gibbs free energy -2587.08039943 Eh

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