GENERAL INFO

Title: /high-field_ESIneg Lphenylalanine_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495210
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 1.248894
O2 C9 1.243636
N3 C5 1.462019
N3 H18 1.020497
N3 H19 1.008974
C4 C6 1.501476
C4 C5 1.536414
C4 H13 1.090091
C4 H14 1.092873
C5 H15 1.096696
C5 C9 1.572203
C6 C7 1.393852
C6 C8 1.394904
C7 H16 1.084591
C7 C10 1.387425
C8 H17 1.082720
C8 C11 1.386697
C10 C12 1.387214
C10 H20 1.084250
C11 H21 1.084304
C11 C12 1.388302
C12 H22 1.083812

Total SCF energy

Value Units
Total Energy -554.30146943173452 Eh
Nuclear Repulsion 658.17665551591870 Eh
Electronic Energy -1212.47812343253531 Eh
One Electron Energy -2072.44813109359802 Eh
Two Electron Energy 859.97000766106271 Eh
Potential Energy -1106.36078379315677 Eh
Kinetic Energy 552.05931436142237 Eh
Virial Ratio 2.00406143871136

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.042475779 -3.480299151 4.562176629
y 1.873418003 -1.434412251 0.439005752
z -1.142654651 0.655727714 -0.486926937
μ [Debye] 11.715256860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.30146943 Eh
Dispersion correction -0.00796642 Eh
Final Single Point Energy -554.31210225 Eh
Nuclear Repulsion 658.17665552 Eh
Zero point vibrational energy 0.17815152 Eh
Total enthalpy -554.12227427 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01370554 Eh
Rotational entropy 0.01466617 Eh
Translational entropy 0.01957345 Eh
Final entropy 0.04794517 Eh
Final Gibbs free energy -554.17021944 Eh

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