GENERAL INFO

Title: Se_3_P_1_3_O_P_1_3_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488164
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6OSe
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 0

Bond distances

Atom1 Atom2 Distance
C1 Se2 1.960239
C1 H7 1.090237
C1 H5 1.089837
C1 H6 1.089548
Se2 C3 1.962003
Se2 O4 1.625690
C3 H8 1.090358
C3 H9 1.089812
C3 H10 1.089540

Total SCF energy

Value Units
Total Energy -2555.11688061 Eh
Nuclear Repulsion 299.90401342 Eh
Electronic Energy -2855.02089404 Eh
One Electron Energy -4149.59151740 Eh
Two Electron Energy 1294.57062336 Eh
Potential Energy -5107.41309427 Eh
Kinetic Energy 2552.29621365 Eh
Virial Ratio 2.00110515

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.74429 -0.62675 0.11754
y -8.12661 8.08766 -0.03895
z 6.00708 -4.36050 1.64659
μ [Debye] 4.19711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2555.11688061 Eh
Dispersion correction -0.0038884 Eh
Final Single Point Energy -2555.10074408 Eh
Nuclear Repulsion 299.90401342 Eh
Zero point vibrational energy 0.07968016 Eh
Total enthalpy -2555.01404187 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00546764 Eh
Rotational entropy 0.0121032 Eh
Translational entropy 0.0191876 Eh
Final entropy 0.03675844 Eh
Final Gibbs free energy -2555.05080031 Eh

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