GENERAL INFO

Title: /high-field_ESIneg LAsparagine_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495205
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 1.259349
O2 C8 1.239468
O3 C9 1.227441
N4 C6 1.466264
N4 H14 1.018264
N4 H13 1.013298
N5 H16 1.003004
N5 H15 1.042659
N5 C9 1.339916
C6 H10 1.096600
C6 C8 1.567502
C6 C7 1.537892
C7 H11 1.090452
C7 H12 1.095620
C7 C9 1.523662

Total SCF energy

Value Units
Total Energy -491.98681365141010 Eh
Nuclear Repulsion 460.72906489309639 Eh
Electronic Energy -952.71587799473366 Eh
One Electron Energy -1598.16376931150012 Eh
Two Electron Energy 645.44789131676646 Eh
Potential Energy -982.09386796434114 Eh
Kinetic Energy 490.10705431293098 Eh
Virial Ratio 2.00383540559545

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.634838701 -0.304554926 -0.939393627
y 3.200648671 -2.894084101 0.306564569
z -0.128514720 0.043110863 -0.085403858
μ [Debye] 2.521043416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -491.98681365 Eh
Dispersion correction -0.00546714 Eh
Final Single Point Energy -491.99465933 Eh
Nuclear Repulsion 460.72906489 Eh
Zero point vibrational energy 0.12426709 Eh
Total enthalpy -491.86044241 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01069761 Eh
Rotational entropy 0.01384678 Eh
Translational entropy 0.01925487 Eh
Final entropy 0.04379926 Eh
Final Gibbs free energy -491.90424167 Eh

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