GENERAL INFO

Title: Proline_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285191
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 1.510982
N1 C5 1.507570
N1 H2 1.031393
N1 H3 1.015736
C4 C8 1.518819
C4 H6 1.088509
C4 H7 1.086577
C5 C9 1.536074
C5 C11 1.520166
C5 H10 1.088780
C8 C9 1.527484
C8 H13 1.091372
C8 H12 1.087426
C9 H14 1.091092
C9 H15 1.086468
C11 O17 1.313828
C11 O16 1.202439
O17 H18 0.966752

Total SCF energy

Value Units
Total Energy -401.59123112 Eh
Nuclear Repulsion 405.82124025 Eh
Electronic Energy -807.41247137 Eh
One Electron Energy -1338.26176341 Eh
Two Electron Energy 530.84929205 Eh
Potential Energy -801.18183038 Eh
Kinetic Energy 399.59059926 Eh
Virial Ratio 2.00500670
Dispersion correction -0.005865615 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.43142 -7.16594 1.26548
y 1.43664 -1.71346 -0.27683
z 0.37698 0.31565 0.69263
μ [Debye] 3.73376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -401.59123112 Eh
Nuclear Repulsion 405.82124025 Eh
Zero point vibrational energy 0.16147395 Eh
Dispersion correction -0.005865615 Eh

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