GENERAL INFO

Title: Alanine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285448
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C3H8NO2
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
N1 C3 1.507303
N1 H11 1.039669
N1 H2 1.018261
N1 H12 1.017313
C3 C6 1.529713
C3 C5 1.519428
C3 H4 1.089654
C5 H7 1.091240
C5 H8 1.089594
C5 H13 1.087657
C6 O9 1.310322
C6 O10 1.203409
O9 H14 0.967024

Total SCF energy

Value Units
Total Energy -324.15856666 Eh
Nuclear Repulsion 260.23621842 Eh
Electronic Energy -584.39478508 Eh
One Electron Energy -946.72285844 Eh
Two Electron Energy 362.32807336 Eh
Potential Energy -646.76732738 Eh
Kinetic Energy 322.60876073 Eh
Virial Ratio 2.00480398
Dispersion correction -0.003678894 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.63576 4.71031 -1.92546
y -2.18037 2.52413 0.34377
z 0.20068 0.31120 0.51188
μ [Debye] 5.13895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -324.15856666 Eh
Final Single Point Energy -324.16355197
Nuclear Repulsion 260.23621842 Eh
Zero point vibrational energy 0.12364865 Eh
Dispersion correction -0.003678894 Eh
Total enthalpy -324.03208468 Eh
Final Gibbs free energy -324.07033168 Eh

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