GENERAL INFO

Title: Proline_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285190
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 C4 1.508882
N1 C5 1.505402
N1 H2 1.034902
N1 H3 1.015735
C4 C8 1.518356
C4 H6 1.088644
C4 H7 1.086543
C5 C9 1.539033
C5 C11 1.531774
C5 H10 1.089942
C8 C9 1.528419
C8 H13 1.091316
C8 H12 1.087388
C9 H14 1.091261
C9 H15 1.087684
C11 O17 1.316358
C11 O16 1.198831
O17 H18 0.961562

Total SCF energy

Value Units
Total Energy -401.57904239 Eh
Nuclear Repulsion 406.13749312 Eh
Electronic Energy -807.71653550 Eh
One Electron Energy -1338.61503009 Eh
Two Electron Energy 530.89849458 Eh
Potential Energy -801.15633755 Eh
Kinetic Energy 399.57729516 Eh
Virial Ratio 2.00500966
Dispersion correction -0.006029460 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.33101 -7.30140 2.02960
y 2.44781 -2.05294 0.39487
z 1.15361 0.09063 1.24424
μ [Debye] 6.13377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -401.57904239 Eh
Nuclear Repulsion 406.13749312 Eh
Zero point vibrational energy 0.16112074 Eh
Dispersion correction -0.006029460 Eh

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