GENERAL INFO

Title: /high-field_ESIneg Lproline_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495213
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C5H8NO2
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 1.244555
O2 C8 1.251202
N3 C7 1.458239
N3 H16 1.017927
N3 C4 1.471320
C4 C5 1.542692
C4 H9 1.094219
C4 C8 1.566335
C5 H11 1.089826
C5 C6 1.536925
C5 H10 1.091238
C6 C7 1.523833
C6 H13 1.093340
C6 H12 1.092423
C7 H15 1.094503
C7 H14 1.101219

Total SCF energy

Value Units
Total Energy -400.65167185906284 Eh
Nuclear Repulsion 381.69760222043163 Eh
Electronic Energy -782.34927398409229 Eh
One Electron Energy -1313.54496189033694 Eh
Two Electron Energy 531.19568790624464 Eh
Potential Energy -799.66826860240792 Eh
Kinetic Energy 399.01659674334508 Eh
Virial Ratio 2.00409776217095

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.065272720 6.592909819 -2.472362901
y -3.037277429 2.455502897 -0.581774531
z 1.224192779 -0.678858377 0.545334402
μ [Debye] 6.603016647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -400.65167186 Eh
Dispersion correction -0.00496493 Eh
Final Single Point Energy -400.66023055 Eh
Nuclear Repulsion 381.69760222 Eh
Zero point vibrational energy 0.13298089 Eh
Total enthalpy -400.51918192 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00733624 Eh
Rotational entropy 0.01328729 Eh
Translational entropy 0.01905835 Eh
Final entropy 0.03968189 Eh
Final Gibbs free energy -400.55886381 Eh

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