GENERAL INFO

Title: Se_5_R_1_5_R_1_5_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488215
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8Se
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 H9 1.093068
C1 H10 1.093603
C1 H11 1.091821
C1 Se2 1.937417
Se2 C3 1.775306
C3 C4 1.447021
C3 C8 1.463340
C4 H12 1.082135
C4 C5 1.355256
C5 C6 1.427490
C5 H13 1.082521
C6 H14 1.085675
C6 C7 1.412664
C7 C8 1.359004
C7 H15 1.082271
C8 H16 1.085628

Total SCF energy

Value Units
Total Energy -2670.63006450 Eh
Nuclear Repulsion 562.83276194 Eh
Electronic Energy -3233.46282644 Eh
One Electron Energy -4793.03415289 Eh
Two Electron Energy 1559.57132645 Eh
Potential Energy -5337.49231835 Eh
Kinetic Energy 2666.86225385 Eh
Virial Ratio 2.00141283

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -14.82846 13.49647 -1.33199
y 13.41917 -12.09637 1.32280
z -1.06230 0.95135 -0.11094
μ [Debye] 4.77988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2670.6300645 Eh
Dispersion correction -0.00930572 Eh
Final Single Point Energy -2670.61399631 Eh
Nuclear Repulsion 562.83276194 Eh
Zero point vibrational energy 0.1302487 Eh
Total enthalpy -2670.47456067 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00929258 Eh
Rotational entropy 0.01391328 Eh
Translational entropy 0.0196319 Eh
Final entropy 0.04283776 Eh
Final Gibbs free energy -2670.51739843 Eh

Report data Creative Commons License
This HTML file Creative Commons License