GENERAL INFO

Title: Threonine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285151
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H10NO3
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 1.501860
N1 H16 1.030128
N1 H2 1.020967
N1 H15 1.017248
C3 C5 1.532215
C3 C6 1.529386
C3 H4 1.089937
C5 C8 1.517138
C5 O9 1.420450
C5 H7 1.091933
C6 O17 1.339397
C6 O10 1.186869
C8 H11 1.092463
C8 H13 1.090225
C8 H12 1.089296
O9 H14 0.957758
O17 H18 0.966152

Total SCF energy

Value Units
Total Energy -438.71085744 Eh
Nuclear Repulsion 423.28402068 Eh
Electronic Energy -861.99487811 Eh
One Electron Energy -1425.86946265 Eh
Two Electron Energy 563.87458454 Eh
Potential Energy -875.34727108 Eh
Kinetic Energy 436.63641365 Eh
Virial Ratio 2.00475096
Dispersion correction -0.006254177 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.29816 -7.56893 0.72923
y 3.37587 -1.25307 2.12280
z -1.68864 1.43035 -0.25830
μ [Debye] 5.74289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -438.71085744 Eh
Final Single Point Energy -438.71839496
Nuclear Repulsion 423.28402068 Eh
Zero point vibrational energy 0.15699643 Eh
Dispersion correction -0.006254177 Eh
Total enthalpy -438.55122962 Eh
Final Gibbs free energy -438.59470518 Eh

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