GENERAL INFO

Title: Proline_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285189
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H10NO2
Calculation type: Geometry optimization Minimum
Method: ( 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
N1 C5 1.518681
N1 C4 1.516861
N1 H2 1.021491
N1 H3 1.016343
C4 C8 1.518970
C4 H6 1.088195
C4 H7 1.086636
C5 C9 1.533032
C5 C11 1.518814
C5 H10 1.088591
C8 C9 1.525389
C8 H13 1.091316
C8 H12 1.087393
C9 H14 1.091469
C9 H15 1.086478
C11 O17 1.343414
C11 O16 1.186868
O17 H18 0.966156

Total SCF energy

Value Units
Total Energy -401.58272585 Eh
Nuclear Repulsion 404.24108557 Eh
Electronic Energy -805.82381142 Eh
One Electron Energy -1335.09393097 Eh
Two Electron Energy 529.27011955 Eh
Potential Energy -801.16548796 Eh
Kinetic Energy 399.58276211 Eh
Virial Ratio 2.00500513
Dispersion correction -0.005907845 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.17283 -7.45370 1.71913
y -0.64783 -0.88933 -1.53716
z -0.20874 0.56030 0.35156
μ [Debye] 5.92946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -401.58272585 Eh
Nuclear Repulsion 404.24108557 Eh
Zero point vibrational energy 0.16122157 Eh
Dispersion correction -0.005907845 Eh

Report data Creative Commons License
This HTML file Creative Commons License