GENERAL INFO

Title: /opt/const_cys+sh cys+sh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101871
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 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Se1 S10 2.253742
Se1 C6 1.964145
Se1 C2 1.981487
C2 H5 1.087804
C2 H3 1.090307
C2 H4 1.088233
C6 H9 1.090717
C6 H7 1.083580
C6 H8 1.087475
S10 C11 1.836539
C11 H12 1.094298
C11 H13 1.090401
C11 C14 1.526916
C14 H15 1.089428
C14 N19 1.523256
C14 C16 1.576369
C16 O17 1.248427
C16 O18 1.236761
N19 H22 1.000000
N19 H21 1.000000
N19 H20 1.000000

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3202.11707902 Eh
Nuclear Repulsion 970.93464515 Eh
Electronic Energy -4173.05172417 Eh
One Electron Energy -6355.90124060 Eh
Two Electron Energy 2182.84951643 Eh
Potential Energy -6417.68406180 Eh
Kinetic Energy 3215.56698278 Eh
Virial Ratio 1.99581725

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.40540 -7.47105 1.93436
y 5.69674 -7.16835 -1.47161
z -14.59802 12.93485 -1.66317
μ [Debye] 7.48581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.11707902 Eh
Dispersion correction -0.04498538 Eh
Final Single Point Energy -3202.34915903 Eh
Nuclear Repulsion 970.93464515 Eh
Zero point vibrational energy 27.40135265 Eh
Total enthalpy -3174.94402964 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.01375476 Eh
Translational entropy 0.02004578 Eh
Final entropy 0.03380054 Eh
Final Gibbs free energy -3174.97783018 Eh

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