GENERAL INFO

Title: Threonine_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285149
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 1.492292
N1 H2 1.050323
N1 H16 1.018565
N1 H15 1.016530
C3 C6 1.545683
C3 C5 1.536372
C3 H4 1.090451
C5 C8 1.519208
C5 O9 1.416092
C5 H7 1.096405
C6 O17 1.301689
C6 O10 1.204320
C8 H13 1.092871
C8 H11 1.090526
C8 H12 1.089706
O9 H14 0.959156
O17 H18 0.975080

Total SCF energy

Value Units
Total Energy -438.70362636 Eh
Nuclear Repulsion 428.57858336 Eh
Electronic Energy -867.28220972 Eh
One Electron Energy -1435.95710468 Eh
Two Electron Energy 568.67489496 Eh
Potential Energy -875.32704145 Eh
Kinetic Energy 436.62341509 Eh
Virial Ratio 2.00476431
Dispersion correction -0.006602909 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.91014 -4.76517 1.14496
y 6.60507 -3.97028 2.63479
z 0.79446 -1.63803 -0.84358
μ [Debye] 7.61042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -438.70362636 Eh
Final Single Point Energy -438.71141466
Nuclear Repulsion 428.57858336 Eh
Zero point vibrational energy 0.15721658 Eh
Dispersion correction -0.006602909 Eh
Total enthalpy -438.54446638 Eh
Final Gibbs free energy -438.58698168 Eh

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