GENERAL INFO

Title: Se_4_P_1_4_O_P_1_4_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488200
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6OSe
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
Se1 O8 1.629649
Se1 C2 1.936906
Se1 H9 1.496204
C2 C7 1.383714
C2 C3 1.386809
C3 C4 1.386689
C3 H10 1.084312
C4 H11 1.081865
C4 C5 1.388380
C5 H12 1.081797
C5 C6 1.386682
C6 C7 1.388134
C6 H13 1.081961
C7 H14 1.083231

Total SCF energy

Value Units
Total Energy -2707.18696206 Eh
Nuclear Repulsion 574.69682715 Eh
Electronic Energy -3281.88378921 Eh
One Electron Energy -4900.64344377 Eh
Two Electron Energy 1618.75965457 Eh
Potential Energy -5410.42850599 Eh
Kinetic Energy 2703.24154393 Eh
Virial Ratio 2.00145951

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.32383 22.37942 -0.94441
y -0.51713 -0.76266 -1.27979
z 7.59118 -7.33561 0.25557
μ [Debye] 4.09465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2707.18696206 Eh
Dispersion correction -0.00835079 Eh
Final Single Point Energy -2707.17093119 Eh
Nuclear Repulsion 574.69682715 Eh
Zero point vibrational energy 0.10525868 Eh
Total enthalpy -2707.05760945 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00715173 Eh
Rotational entropy 0.01388405 Eh
Translational entropy 0.01964813 Eh
Final entropy 0.0406839 Eh
Final Gibbs free energy -2707.09829335 Eh

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