GENERAL INFO

Title: Se_38_R_1_38_R_1_38_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488143
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSe
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
Se1 P2 2.099073
Se1 H7 1.469425
P2 C5 1.790674
P2 C3 1.793921
C3 H9 1.092339
C3 C4 1.553634
C3 H8 1.097366
C4 H12 1.087290
C4 H10 1.087733
C4 H11 1.091698
C5 C6 1.524898
C5 H13 1.102079
C5 H14 1.103759
C6 H15 1.089537
C6 H16 1.089108
C6 H17 1.090079

Total SCF energy

Value Units
Total Energy -2899.37550966 Eh
Nuclear Repulsion 541.00580188 Eh
Electronic Energy -3440.38131154 Eh
One Electron Energy -5070.49155544 Eh
Two Electron Energy 1630.11024389 Eh
Potential Energy -5795.29515964 Eh
Kinetic Energy 2895.91964998 Eh
Virial Ratio 2.00119335

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.93490 3.16871 -0.76618
y -26.09348 24.50737 -1.58611
z -8.10144 6.95509 -1.14635
μ [Debye] 5.34195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2899.37550966 Eh
Dispersion correction -0.00896172 Eh
Final Single Point Energy -2899.36245471 Eh
Nuclear Repulsion 541.00580188 Eh
Zero point vibrational energy 0.14419305 Eh
Total enthalpy -2899.20767253 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01238593 Eh
Rotational entropy 0.01393423 Eh
Translational entropy 0.01961495 Eh
Final entropy 0.04593512 Eh
Final Gibbs free energy -2899.25360765 Eh

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