GENERAL INFO

Title: Se_23_R_1_23_R_1_23_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487951
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2Se
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
N1 H10 1.017566
N1 Se2 1.752678
N1 H11 1.017411
Se2 N3 1.850005
N3 C4 1.314163
N3 H12 1.030568
C4 C9 1.449327
C4 C5 1.442859
C5 C6 1.356730
C5 H13 1.083599
C6 C7 1.419547
C6 H14 1.081711
C7 C8 1.409208
C7 H15 1.084565
C8 C9 1.359746
C8 H16 1.081681
C9 H17 1.084675

Total SCF energy

Value Units
Total Energy -2741.91980529 Eh
Nuclear Repulsion 657.85446916 Eh
Electronic Energy -3399.77427445 Eh
One Electron Energy -5079.02689981 Eh
Two Electron Energy 1679.25262536 Eh
Potential Energy -5479.57908586 Eh
Kinetic Energy 2737.65928057 Eh
Virial Ratio 2.00155627

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -21.08681 19.75519 -1.33162
y 4.48966 -4.06473 0.42493
z 15.00305 -13.58775 1.41530
μ [Debye] 5.05610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2741.91980529 Eh
Dispersion correction -0.0098937 Eh
Final Single Point Energy -2741.89780339 Eh
Nuclear Repulsion 657.85446916 Eh
Zero point vibrational energy 0.1377912 Eh
Total enthalpy -2741.75018834 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0103211 Eh
Rotational entropy 0.01432985 Eh
Translational entropy 0.01975853 Eh
Final entropy 0.04440947 Eh
Final Gibbs free energy -2741.79459782 Eh

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