GENERAL INFO

Title: Se_32_R_1_32_R_1_32_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488071
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2Se
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 Se7 1.844191
N1 C6 1.388223
N1 C2 1.380043
C2 C3 1.351204
C2 H14 1.081548
C3 C4 1.469988
C3 H15 1.082480
C4 H16 1.102741
C4 H17 1.105171
C4 C5 1.472026
C5 C6 1.346696
C5 H18 1.082300
C6 H19 1.081975
Se7 N8 1.839726
N8 C13 1.389125
N8 C9 1.380893
C9 H20 1.081471
C9 C10 1.351092
C10 H21 1.082498
C10 C11 1.470347
C11 C12 1.472068
C11 H23 1.105159
C11 H22 1.102614
C12 C13 1.346342
C12 H24 1.082355
C13 H25 1.081964

Total SCF energy

Value Units
Total Energy -2896.40358669 Eh
Nuclear Repulsion 1132.02845407 Eh
Electronic Energy -4028.43204077 Eh
One Electron Energy -6226.23932424 Eh
Two Electron Energy 2197.80728347 Eh
Potential Energy -5787.26436040 Eh
Kinetic Energy 2890.86077370 Eh
Virial Ratio 2.00191736

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.45904 0.40168 -0.05736
y -14.38687 13.13360 -1.25327
z -25.84825 23.58464 -2.26360
μ [Debye] 6.57823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2896.40358669 Eh
Dispersion correction -0.01727595 Eh
Final Single Point Energy -2896.37616405 Eh
Nuclear Repulsion 1132.02845407 Eh
Zero point vibrational energy 0.20640703 Eh
Total enthalpy -2896.156921 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01568608 Eh
Rotational entropy 0.015153 Eh
Translational entropy 0.0201063 Eh
Final entropy 0.05094538 Eh
Final Gibbs free energy -2896.20786638 Eh

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