GENERAL INFO

Title: Se_14_R_1_14_R_1_14_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487831
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2Se
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
C1 H6 1.087411
C1 H7 1.092578
C1 H8 1.093462
C1 N2 1.469768
N2 Se3 1.705061
N2 H9 1.028300
Se3 N4 1.700422
N4 C5 1.482309
N4 H10 1.026297
C5 H11 1.088476
C5 H13 1.091477
C5 H12 1.091203

Total SCF energy

Value Units
Total Energy -2589.77760980 Eh
Nuclear Repulsion 385.20242289 Eh
Electronic Energy -2974.98003269 Eh
One Electron Energy -4333.95407491 Eh
Two Electron Energy 1358.97404222 Eh
Potential Energy -5176.43016079 Eh
Kinetic Energy 2586.65255099 Eh
Virial Ratio 2.00120815

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.23468 1.70585 -0.52884
y -13.54590 12.45845 -1.08745
z -2.40905 2.22806 -0.18099
μ [Debye] 3.10784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2589.7776098 Eh
Dispersion correction -0.00547782 Eh
Final Single Point Energy -2589.75591541 Eh
Nuclear Repulsion 385.20242289 Eh
Zero point vibrational energy 0.11166131 Eh
Total enthalpy -2589.63602954 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00784739 Eh
Rotational entropy 0.01286145 Eh
Translational entropy 0.01933824 Eh
Final entropy 0.04004707 Eh
Final Gibbs free energy -2589.67607662 Eh

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