GENERAL INFO

Title: PROTHIONAMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285818
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H13N2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C10 1.492782
C1 C2 1.383495
C1 N9 1.344188
C2 C3 1.389501
C2 H6 1.081708
C3 C20 1.494492
C3 C4 1.399642
C4 C5 1.363381
C4 H7 1.080116
C5 N9 1.348844
C5 H8 1.080314
N9 H25 1.011032
C10 C13 1.537734
C10 H12 1.093154
C10 H11 1.090462
C13 C16 1.521672
C13 H15 1.093673
C13 H14 1.092775
C16 H19 1.090842
C16 H17 1.090692
C16 H18 1.088770
C20 S24 1.629187
C20 N21 1.337458
N21 H22 1.006603
N21 H23 1.004496

Total SCF energy

Value Units
Total Energy -858.31208447 Eh
Nuclear Repulsion 749.68222723 Eh
Electronic Energy -1607.99431170 Eh
One Electron Energy -2644.07860833 Eh
Two Electron Energy 1036.08429663 Eh
Potential Energy -1713.44486887 Eh
Kinetic Energy 855.13278439 Eh
Virial Ratio 2.00371790
Dispersion correction -0.008950096 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.85819 20.71828 -2.13991
y -3.39515 4.11055 0.71540
z 2.14925 -1.24714 0.90211
μ [Debye] 6.17653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -858.31208447 Eh
Final Single Point Energy -858.32278375
Nuclear Repulsion 749.68222723 Eh
Zero point vibrational energy 0.21400176 Eh
Dispersion correction -0.008950096 Eh
Total enthalpy -858.09561842 Eh
Final Gibbs free energy -858.1470513 Eh

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