GENERAL INFO

Title: /opt/cys+sh_dubleto cys+sh-dublete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101872
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12NO2SeS
Calculation type: Geometry optimization Restricted
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 C2 1.967910
Se1 C6 1.959257
C2 H3 1.089381
C2 H4 1.088657
C2 H5 1.088990
C6 H8 1.089238
C6 H7 1.086761
C6 H9 1.089309
S10 C11 1.831157
C11 H12 1.088943
C11 H13 1.093964
C11 C14 1.526887
C14 C16 1.580020
C14 H15 1.092420
C14 N19 1.511043
C16 O18 1.253314
C16 O17 1.237320
N19 H21 1.000000
N19 H20 1.000000
N19 H22 1.000000

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3202.31784677 Eh
Nuclear Repulsion 970.93464515 Eh
Electronic Energy -4173.25249191 Eh
One Electron Energy -6376.31893947 Eh
Two Electron Energy 2203.06644756 Eh
Potential Energy -6418.57572863 Eh
Kinetic Energy 3216.25788187 Eh
Virial Ratio 1.99566576

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.20175 1.01013 -0.19162
y 9.08672 -9.76733 -0.68062
z -16.71832 14.65936 -2.05896
μ [Debye] 5.53347

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.31784677 Eh
Dispersion correction -0.04594781 Eh
Final Single Point Energy -3202.5737555 Eh
Nuclear Repulsion 970.93464515 Eh
Zero point vibrational energy 0.67676772 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -3201.89321103 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.01377294 Eh
Translational entropy 0.02004578 Eh
Final entropy 0.03447318 Eh
Final Gibbs free energy -3201.92768421 Eh

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