GENERAL INFO

Title: Se_33_R_1_33_R_1_33_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488083
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8Se
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 Se13 1.810848
C1 C6 1.421440
C1 C2 1.416345
C2 H14 1.083735
C2 C3 1.381727
C3 H15 1.081198
C3 C4 1.389942
C4 C5 1.426158
C4 H16 1.083104
C5 C6 1.365953
C5 H17 1.082508
C6 C7 1.467174
C7 C8 1.365926
C7 C12 1.421774
C8 C9 1.425963
C8 H18 1.082440
C9 H19 1.083151
C9 C10 1.390078
C10 H20 1.081229
C10 C11 1.381541
C11 C12 1.416709
C11 H21 1.083719
C12 Se13 1.810737

Total SCF energy

Value Units
Total Energy -2860.79358813 Eh
Nuclear Repulsion 1032.59180613 Eh
Electronic Energy -3893.38539426 Eh
One Electron Energy -5978.59061249 Eh
Two Electron Energy 2085.20521823 Eh
Potential Energy -5716.40991057 Eh
Kinetic Energy 2855.61632244 Eh
Virial Ratio 2.00181301

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.97992 0.92363 -0.05629
y 23.63604 -22.26405 1.37199
z -7.22270 6.79376 -0.42894
μ [Debye] 3.65657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2860.79358813 Eh
Dispersion correction -0.01567895 Eh
Final Single Point Energy -2860.78090728 Eh
Nuclear Repulsion 1032.59180613 Eh
Zero point vibrational energy 0.16344168 Eh
Total enthalpy -2860.60679637 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01122702 Eh
Rotational entropy 0.01501469 Eh
Translational entropy 0.02005797 Eh
Final entropy 0.04629968 Eh
Final Gibbs free energy -2860.65309605 Eh

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