GENERAL INFO

Title: /bases/aug_cc_pvtz/intermediario_OH opt_intermediario_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101840
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7OSe
Calculation type: Geometry optimization
Method: DFT ( B3LYP/G )

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 1.769471
Se1 C7 1.939444
Se1 C3 1.939451
O2 H11 0.970114
C3 H6 1.086733
C3 H4 1.088426
C3 H5 1.086310
C7 H9 1.086733
C7 H8 1.088427
C7 H10 1.086311

Total SCF energy

Value Units
Total Energy -2557.06749807 Eh
Nuclear Repulsion 307.73603939 Eh
Electronic Energy -2864.80353746 Eh
One Electron Energy -4151.65759178 Eh
Two Electron Energy 1286.85405432 Eh
Potential Energy -5109.33615920 Eh
Kinetic Energy 2552.26866113 Eh
Virial Ratio 2.00188022

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00059 -0.00041 0.00018
y 4.12516 -3.65456 0.47060
z 7.29780 -7.32257 -0.02477
μ [Debye] 1.19783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2557.06749807 Eh
Dispersion correction -0.0143716 Eh
Final Single Point Energy -2557.08224694 Eh
Nuclear Repulsion 307.73603939 Eh
Zero point vibrational energy 0.08802381 Eh
Total enthalpy -2556.98692782 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00618707 Eh
Rotational entropy 0.01113546 Eh
Translational entropy 0.01919897 Eh
Final entropy 0.0365215 Eh
Final Gibbs free energy -2557.02344932 Eh

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