GENERAL INFO

Title: /bases/cc_pvtz_d3bj/intermediario_OH opt_intermediario_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101851
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7OSe
Calculation type: Geometry optimization Minimum
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 1.767457
Se1 C7 1.938924
Se1 C3 1.938929
O2 H11 0.969978
C3 H6 1.086831
C3 H4 1.088489
C3 H5 1.086305
C7 H9 1.086832
C7 H8 1.088489
C7 H10 1.086304

Total SCF energy

Value Units
Total Energy -2557.06468305 Eh
Nuclear Repulsion 310.01570338 Eh
Electronic Energy -2867.08038644 Eh
One Electron Energy -4156.23109879 Eh
Two Electron Energy 1289.15071236 Eh
Potential Energy -5109.52760229 Eh
Kinetic Energy 2552.46291924 Eh
Virial Ratio 2.00180287

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00054 -0.00044 0.00010
y 4.14769 -3.71180 0.43589
z 7.28962 -7.32456 -0.03494
μ [Debye] 1.11150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2557.06468305 Eh
Dispersion correction -0.01437694 Eh
Final Single Point Energy -2557.07905788 Eh
Nuclear Repulsion 310.01570338 Eh
Zero point vibrational energy 0.08871653 Eh
Total enthalpy -2556.98250685 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00710417 Eh
Rotational entropy 0.01113396 Eh
Translational entropy 0.01919897 Eh
Final entropy 0.0374371 Eh
Final Gibbs free energy -2557.01994395 Eh

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