GENERAL INFO

Title: 4_Fluoroamphetamine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285498
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H13FN
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
C1 C2 1.384597
C1 C6 1.381068
C1 F11 1.328787
C2 C3 1.383067
C2 H7 1.081384
C3 C4 1.395232
C3 H8 1.084360
C4 C12 1.509249
C4 C5 1.393490
C5 C6 1.387440
C5 H9 1.085084
C6 H10 1.081310
C12 C15 1.529155
C12 H13 1.093569
C12 H14 1.090855
C15 N21 1.517723
C15 C17 1.513743
C15 H16 1.091043
C17 H18 1.091950
C17 H19 1.090547
C17 H20 1.088679
N21 H24 1.026190
N21 H23 1.019857
N21 H22 1.017925

Total SCF energy

Value Units
Total Energy -505.20473919 Eh
Nuclear Repulsion 606.23613223 Eh
Electronic Energy -1111.44087141 Eh
One Electron Energy -1875.05462277 Eh
Two Electron Energy 763.61375136 Eh
Potential Energy -1007.83024158 Eh
Kinetic Energy 502.62550239 Eh
Virial Ratio 2.00513153
Dispersion correction -0.008917791 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -23.31587 19.31317 -4.00270
y -0.66266 -0.23839 -0.90105
z -0.03506 1.24540 1.21033
μ [Debye] 10.87296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.20473919 Eh
Final Single Point Energy -505.21501024
Nuclear Repulsion 606.23613223 Eh
Zero point vibrational energy 0.21101749 Eh
Dispersion correction -0.008917791 Eh
Total enthalpy -504.9924368 Eh
Final Gibbs free energy -505.03947327 Eh

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