GENERAL INFO

Title: /high-field_ESIneg Lphenylalanine_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495211
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C9H10NO2
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 1.249411
O2 C9 1.246259
N3 H19 1.018331
N3 H18 1.014566
N3 C5 1.464147
C4 H13 1.094108
C4 C5 1.531869
C4 H14 1.090104
C4 C6 1.507694
C5 C9 1.569297
C5 H15 1.097254
C6 C7 1.392189
C6 C8 1.396675
C7 H16 1.084884
C7 C10 1.389033
C8 H17 1.084704
C8 C11 1.385355
C10 C12 1.385524
C10 H20 1.084238
C11 C12 1.389426
C11 H21 1.083910
C12 H22 1.083945

Total SCF energy

Value Units
Total Energy -554.30245479516145 Eh
Nuclear Repulsion 680.54403339765611 Eh
Electronic Energy -1234.84648628799368 Eh
One Electron Energy -2117.37368857495358 Eh
Two Electron Energy 882.52720228695978 Eh
Potential Energy -1106.33885878625233 Eh
Kinetic Energy 552.03640399109076 Eh
Virial Ratio 2.00410489378542

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 5.388719933 -1.992120665 3.396599269
y -4.557166358 3.403590285 -1.153576073
z -0.030531935 0.295413136 0.264881202
μ [Debye] 9.142627425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.3024548 Eh
Dispersion correction -0.00876178 Eh
Final Single Point Energy -554.31296909 Eh
Nuclear Repulsion 680.5440334 Eh
Zero point vibrational energy 0.17853123 Eh
Total enthalpy -554.12286766 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0134231 Eh
Rotational entropy 0.01454982 Eh
Translational entropy 0.01957345 Eh
Final entropy 0.04754638 Eh
Final Gibbs free energy -554.17041404 Eh

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