GENERAL INFO

Title: Se_27_P_1_27_O_P_1_27_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487996
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2OSe
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 H9 1.015795
N1 H10 1.013762
N1 Se2 1.823349
Se2 N3 1.856495
Se2 O8 1.602862
N3 C4 1.373611
N3 C7 1.372410
C4 H11 1.076971
C4 C5 1.365055
C5 C6 1.420523
C5 H12 1.077911
C6 C7 1.364909
C6 H13 1.077736
C7 H14 1.076986

Total SCF energy

Value Units
Total Energy -2740.41108155 Eh
Nuclear Repulsion 648.97653177 Eh
Electronic Energy -3389.38761331 Eh
One Electron Energy -5094.58027845 Eh
Two Electron Energy 1705.19266513 Eh
Potential Energy -5476.67102867 Eh
Kinetic Energy 2736.25994713 Eh
Virial Ratio 2.00151708

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.41786 15.10266 0.68480
y -2.01350 1.00571 -1.00779
z 10.38212 -10.25344 0.12867
μ [Debye] 3.11424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2740.41108155 Eh
Dispersion correction -0.00785644 Eh
Final Single Point Energy -2740.39027049 Eh
Nuclear Repulsion 648.97653177 Eh
Zero point vibrational energy 0.10531997 Eh
Total enthalpy -2740.27602057 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00868906 Eh
Rotational entropy 0.01374601 Eh
Translational entropy 0.01968042 Eh
Final entropy 0.04211549 Eh
Final Gibbs free energy -2740.31813607 Eh

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