GENERAL INFO

Title: Se_13_R_1_13_R_1_13_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487819
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2Se
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 H6 1.029587
N1 H5 1.027206
N1 Se2 1.701851
Se2 N3 1.695137
N3 H7 1.029822
N3 C4 1.482828
C4 H10 1.088508
C4 H9 1.092871
C4 H8 1.092746

Total SCF energy

Value Units
Total Energy -2550.52666042 Eh
Nuclear Repulsion 292.18184967 Eh
Electronic Energy -2842.70851008 Eh
One Electron Energy -4097.84493405 Eh
Two Electron Energy 1255.13642396 Eh
Potential Energy -5098.25487436 Eh
Kinetic Energy 2547.72821394 Eh
Virial Ratio 2.00109841

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.81712 7.00786 0.19075
y -4.90112 4.14311 -0.75800
z -6.55045 5.46701 -1.08344
μ [Debye] 3.39574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2550.52666042 Eh
Dispersion correction -0.00369388 Eh
Final Single Point Energy -2550.50862918 Eh
Nuclear Repulsion 292.18184967 Eh
Zero point vibrational energy 0.08248903 Eh
Total enthalpy -2550.41948646 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00480326 Eh
Rotational entropy 0.01205239 Eh
Translational entropy 0.01918765 Eh
Final entropy 0.03604329 Eh
Final Gibbs free energy -2550.45552975 Eh

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