GENERAL INFO

Title: /funcionais/m06/intermediario_OH opt_intermediario_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101797
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7OSe
Calculation type: Geometry optimization Minimum
Method: DFT ( M06 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Se1 O2 1.771059
Se1 C7 1.923281
Se1 C3 1.923284
O2 H11 0.968630
C3 H6 1.093257
C3 H4 1.093377
C3 H5 1.089604
C7 H9 1.093258
C7 H8 1.093377
C7 H10 1.089610

Total SCF energy

Value Units
Total Energy -2556.41866512 Eh
Nuclear Repulsion 307.73603939 Eh
Electronic Energy -2864.15470451 Eh
One Electron Energy -4154.19765114 Eh
Two Electron Energy 1290.04294663 Eh
Potential Energy -5128.44201748 Eh
Kinetic Energy 2572.02335236 Eh
Virial Ratio 1.99393291

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00116 -0.00078 0.00038
y 4.25969 -3.85537 0.40432
z 7.96042 -8.10787 -0.14745
μ [Debye] 1.09392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2556.41866512 Eh
Final Single Point Energy -2556.41888615 Eh
Nuclear Repulsion 307.73603939 Eh
Zero point vibrational energy 0.08947152 Eh
Total enthalpy -2556.32233013 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00520385 Eh
Rotational entropy 0.01111501 Eh
Translational entropy 0.01919897 Eh
Final entropy 0.03551783 Eh
Final Gibbs free energy -2556.35784796 Eh

Report data Creative Commons License
This HTML file Creative Commons License