GENERAL INFO

Title: 4_Fluoroamphetamine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285496
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 C6 1.383933
C1 C2 1.381159
C1 F11 1.328706
C2 C3 1.387085
C2 H7 1.081286
C3 C4 1.394975
C3 H8 1.086026
C4 C12 1.509316
C4 C5 1.394658
C5 C6 1.383260
C5 H9 1.083457
C6 H10 1.081374
C12 C15 1.535538
C12 H14 1.092686
C12 H13 1.090250
C15 N21 1.518739
C15 C17 1.515782
C15 H16 1.090155
C17 H19 1.091012
C17 H18 1.090553
C17 H20 1.088612
N21 H23 1.026785
N21 H24 1.018672
N21 H22 1.018259

Total SCF energy

Value Units
Total Energy -505.20260989 Eh
Nuclear Repulsion 613.88971008 Eh
Electronic Energy -1119.09231996 Eh
One Electron Energy -1890.34465665 Eh
Two Electron Energy 771.25233669 Eh
Potential Energy -1007.82315915 Eh
Kinetic Energy 502.62054927 Eh
Virial Ratio 2.00513720
Dispersion correction -0.009343424 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.02334 16.87923 -4.14411
y 0.05950 -1.25153 -1.19204
z -0.28811 -0.60947 -0.89757
μ [Debye] 11.19554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.20260989 Eh
Final Single Point Energy -505.21334739
Nuclear Repulsion 613.88971008 Eh
Zero point vibrational energy 0.21131232 Eh
Dispersion correction -0.009343424 Eh
Total enthalpy -504.99063325 Eh
Final Gibbs free energy -505.03733259 Eh

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