GENERAL INFO

Title: /high-field_ESIneg Lproline_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495212
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 1.251357
O2 C8 1.243916
N3 C7 1.461753
N3 C4 1.473211
N3 H16 1.019356
C4 C5 1.536957
C4 C8 1.567082
C4 H9 1.093379
C5 H11 1.088916
C5 C6 1.526983
C5 H10 1.095781
C6 H12 1.092684
C6 H13 1.093376
C6 C7 1.530382
C7 H15 1.099481
C7 H14 1.093338

Total SCF energy

Value Units
Total Energy -400.65524888314593 Eh
Nuclear Repulsion 387.27146259740505 Eh
Electronic Energy -787.92671435192528 Eh
One Electron Energy -1324.80491564253066 Eh
Two Electron Energy 536.87820129060538 Eh
Potential Energy -799.66837874431735 Eh
Kinetic Energy 399.01312986117136 Eh
Virial Ratio 2.00411545109442

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.535166235 6.930551876 -2.604614359
y -2.376620846 1.868711972 -0.507908874
z -0.362902935 0.425274827 0.062371892
μ [Debye] 6.746966939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -400.65524888 Eh
Dispersion correction -0.00504042 Eh
Final Single Point Energy -400.66165209 Eh
Nuclear Repulsion 387.2714626 Eh
Zero point vibrational energy 0.13294924 Eh
Total enthalpy -400.52073482 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00707814 Eh
Rotational entropy 0.01327209 Eh
Translational entropy 0.01905835 Eh
Final entropy 0.03940858 Eh
Final Gibbs free energy -400.56014341 Eh

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