GENERAL INFO

Title: /high-field_ESIneg LAsparagine_C7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495207
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H7N2O3
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 C8 1.240608
O2 C8 1.251234
O3 C9 1.221624
N4 C6 1.474157
N4 H14 1.011894
N4 H13 1.022709
N5 C9 1.357366
N5 H15 1.019429
N5 H16 1.003260
C6 H10 1.092644
C6 C8 1.568420
C6 C7 1.536099
C7 C9 1.517228
C7 H11 1.095417
C7 H12 1.087449

Total SCF energy

Value Units
Total Energy -491.97907335264608 Eh
Nuclear Repulsion 455.36151874716279 Eh
Electronic Energy -947.34059142332467 Eh
One Electron Energy -1587.34103711981265 Eh
Two Electron Energy 640.00044569648799 Eh
Potential Energy -982.10743794782297 Eh
Kinetic Energy 490.12836459517689 Eh
Virial Ratio 2.00377596746313

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.781375757 0.197024613 -1.584351143
y 5.191143821 -2.964503545 2.226640276
z 1.690919932 -0.801466743 0.889453188
μ [Debye] 7.304838436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -491.97907335 Eh
Dispersion correction -0.00550684 Eh
Final Single Point Energy -491.98845133 Eh
Nuclear Repulsion 455.36151875 Eh
Zero point vibrational energy 0.12461042 Eh
Total enthalpy -491.85385108 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01077422 Eh
Rotational entropy 0.01390176 Eh
Translational entropy 0.01925487 Eh
Final entropy 0.04393085 Eh
Final Gibbs free energy -491.89778193 Eh

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