GENERAL INFO

Title: Se_19_P_1_19_O_P_1_19_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487888
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OSe
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 H7 1.015838
N1 Se2 1.832216
N1 H8 1.013939
Se2 O6 1.608559
Se2 N3 1.845115
N3 H9 1.015537
N3 C4 1.455131
C4 H10 1.093081
C4 H11 1.091783
C4 C5 1.523871
C5 H14 1.091389
C5 H12 1.091055
C5 H13 1.090676

Total SCF energy

Value Units
Total Energy -2665.58796299 Eh
Nuclear Repulsion 502.80028646 Eh
Electronic Energy -3168.38824945 Eh
One Electron Energy -4703.69409328 Eh
Two Electron Energy 1535.30584384 Eh
Potential Energy -5327.56694429 Eh
Kinetic Energy 2661.97898130 Eh
Virial Ratio 2.00135575

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.94818 13.29178 -0.65640
y -8.06470 8.16185 0.09715
z -8.25208 7.26685 -0.98523
μ [Debye] 3.01925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2665.58796299 Eh
Dispersion correction -0.00652621 Eh
Final Single Point Energy -2665.56337366 Eh
Nuclear Repulsion 502.80028646 Eh
Zero point vibrational energy 0.11609696 Eh
Total enthalpy -2665.4382707 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00890987 Eh
Rotational entropy 0.01324177 Eh
Translational entropy 0.01949247 Eh
Final entropy 0.04164412 Eh
Final Gibbs free energy -2665.47991481 Eh

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