GENERAL INFO

Title: /high-field_ESIneg LGlutamine_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495208
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 1.260907
O2 C9 1.240543
O3 C10 1.225900
N4 C7 1.466667
N4 H17 1.012424
N4 H16 1.018064
N5 C10 1.346860
N5 H19 1.003854
N5 H18 1.038008
C6 H11 1.092930
C6 C8 1.533698
C6 C7 1.534471
C6 H12 1.094317
C7 H13 1.092335
C7 C9 1.558315
C8 C10 1.519909
C8 H14 1.090255
C8 H15 1.091075

Total SCF energy

Value Units
Total Energy -531.30686071811147 Eh
Nuclear Repulsion 557.30945464118463 Eh
Electronic Energy -1088.61631904140404 Eh
One Electron Energy -1844.06763856061275 Eh
Two Electron Energy 755.45131951920882 Eh
Potential Energy -1060.52211188766478 Eh
Kinetic Energy 529.21525116955331 Eh
Virial Ratio 2.00395228509370

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.102797024 0.823844126 0.721047101
y -4.119654808 3.624028958 -0.495625850
z 0.341852203 0.181828344 0.523680546
μ [Debye] 2.591880307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -531.30686072 Eh
Dispersion correction -0.00767622 Eh
Final Single Point Energy -531.31685097 Eh
Nuclear Repulsion 557.30945464 Eh
Zero point vibrational energy 0.15390431 Eh
Total enthalpy -531.15200349 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01230772 Eh
Rotational entropy 0.01413275 Eh
Translational entropy 0.01939882 Eh
Final entropy 0.04583929 Eh
Final Gibbs free energy -531.19784278 Eh

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