GENERAL INFO

Title: /semi_empirico/pm3/intermediario_O opt_intermediario_O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101862
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H6OSe
Calculation type: Geometry optimization Minimum
Method: PM3

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 C7 1.976452
Se1 O2 1.688958
Se1 C3 1.976451
C3 H6 1.089289
C3 H4 1.089181
C3 H5 1.090290
C7 H8 1.089181
C7 H9 1.089288
C7 H10 1.090290

Total SCF energy

Value Units
Total Energy -30.05423912 Eh
Nuclear Repulsion 57.67213241 Eh
Electronic Energy -87.72637153 Eh
One Electron Energy -158.72152839 Eh
Two Electron Energy 70.99515687 Eh
Potential Energy
Kinetic Energy
Virial Ratio

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00284 -0.00856 -0.00571
y 11.72726 -27.25823 -15.53097
z 15.49219 -22.76557 -7.27338
μ [Debye] 43.59114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -30.05423912 Eh
Final Single Point Energy -30.06150748 Eh
Nuclear Repulsion 57.67213241 Eh
Zero point vibrational energy 0.07585254 Eh
Total enthalpy -29.97787588 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00858112 Eh
Rotational entropy 0.01111315 Eh
Translational entropy 0.0191876 Eh
Final entropy 0.03888188 Eh
Final Gibbs free energy -30.01675776 Eh

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