GENERAL INFO

Title: /high-field_ESIneg LGlutamine_C5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495209
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C5H9N2O3
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
O1 C9 1.259441
O2 C9 1.240130
O3 C10 1.225844
N4 H16 1.013697
N4 H17 1.017777
N4 C7 1.465681
N5 H19 1.002505
N5 C10 1.343883
N5 H18 1.033164
C6 H12 1.093236
C6 C7 1.525185
C6 C8 1.544395
C6 H11 1.088848
C7 H13 1.097471
C7 C9 1.563102
C8 H14 1.088735
C8 H15 1.095327
C8 C10 1.521592

Total SCF energy

Value Units
Total Energy -531.30357391180405 Eh
Nuclear Repulsion 554.27311516842576 Eh
Electronic Energy -1085.57669097665507 Eh
One Electron Energy -1837.83215980842124 Eh
Two Electron Energy 752.25546883176617 Eh
Potential Energy -1060.51713429817073 Eh
Kinetic Energy 529.21356038636679 Eh
Virial Ratio 2.00394928188142

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 0.002052754 0.957305277 0.959358030
y -5.030666341 4.279478516 -0.751187825
z 1.226106231 -0.832852445 0.393253786
μ [Debye] 3.254394441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -531.30357391 Eh
Dispersion correction -0.00756452 Eh
Final Single Point Energy -531.31340757 Eh
Nuclear Repulsion 554.27311517 Eh
Zero point vibrational energy 0.15343852 Eh
Total enthalpy -531.14884252 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01275296 Eh
Rotational entropy 0.01417171 Eh
Translational entropy 0.01939882 Eh
Final entropy 0.04632349 Eh
Final Gibbs free energy -531.19516601 Eh

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