GENERAL INFO

Title: /bases/aug_cc_pvtz/OH2 opt_se-met_2OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101842
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H8O2Se
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 0

Bond distances

Atom1 Atom2 Distance
Se1 O10 1.967408
Se1 C6 1.944731
Se1 O12 1.967410
Se1 C2 1.944731
C2 H3 1.083958
C2 H4 1.086025
C2 H5 1.083956
C6 H7 1.083958
C6 H8 1.086025
C6 H9 1.083956
O10 H11 0.962137
O12 H13 0.962136

Total SCF energy

Value Units
Total Energy -2633.16526186 Eh
Nuclear Repulsion 424.37874000 Eh
Electronic Energy -3057.54400186 Eh
One Electron Energy -4503.16961196 Eh
Two Electron Energy 1445.62561010 Eh
Potential Energy -5261.04746165 Eh
Kinetic Energy 2627.88219979 Eh
Virial Ratio 2.00201039

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00018 -0.00018 0.00000
y 0.00000 0.00000 0.00000
z 7.59412 -7.87379 -0.27968
μ [Debye] 0.71088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2633.16526186 Eh
Dispersion correction -0.01848082 Eh
Final Single Point Energy -2633.18418216 Eh
Nuclear Repulsion 424.37874 Eh
Zero point vibrational energy 0.10103379 Eh
Total enthalpy -2633.07368614 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01065716 Eh
Rotational entropy 0.01168386 Eh
Translational entropy 0.01937824 Eh
Final entropy 0.04171926 Eh
Final Gibbs free energy -2633.11540541 Eh

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