GENERAL INFO

Title: Threonine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285150
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H10NO3
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 C3 1.500947
N1 H2 1.039287
N1 H16 1.018555
N1 H15 1.017801
C3 C5 1.558722
C3 C6 1.527763
C3 H4 1.088517
C5 C8 1.517580
C5 O9 1.392863
C5 H7 1.099150
C6 O17 1.307028
C6 O10 1.205813
C8 H13 1.092249
C8 H11 1.089985
C8 H12 1.087463
O9 H14 0.957888
O17 H18 0.967157

Total SCF energy

Value Units
Total Energy -438.70146073 Eh
Nuclear Repulsion 426.35286217 Eh
Electronic Energy -865.05432290 Eh
One Electron Energy -1432.01784831 Eh
Two Electron Energy 566.96352541 Eh
Potential Energy -875.33901271 Eh
Kinetic Energy 436.63755198 Eh
Virial Ratio 2.00472682
Dispersion correction -0.006602317 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.21574 -5.15550 0.06024
y 4.94841 -2.95932 1.98909
z -0.65756 -0.97438 -1.63195
μ [Debye] 6.54155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -438.70146073 Eh
Nuclear Repulsion 426.35286217 Eh
Zero point vibrational energy 0.156783 Eh
Dispersion correction -0.006602317 Eh

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