GENERAL INFO

Title: 4_Fluoroamphetamine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285497
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H13FN
Calculation type: Geometry optimization Minimum
Method: ( 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 1.382888
C1 C2 1.381615
C1 F11 1.330922
C2 C3 1.385000
C2 H7 1.081180
C3 C4 1.390405
C3 H8 1.083894
C4 C12 1.508562
C4 C5 1.391954
C5 C6 1.383665
C5 H9 1.084723
C6 H10 1.081184
C12 C15 1.527955
C12 H13 1.094750
C12 H14 1.094218
C15 N21 1.524670
C15 C17 1.513796
C15 H16 1.091102
C17 H18 1.092361
C17 H19 1.090780
C17 H20 1.088080
N21 H23 1.020413
N21 H24 1.019465
N21 H22 1.019260

Total SCF energy

Value Units
Total Energy -505.19868012 Eh
Nuclear Repulsion 601.64591491 Eh
Electronic Energy -1106.84459503 Eh
One Electron Energy -1866.55734865 Eh
Two Electron Energy 759.71275363 Eh
Potential Energy -1007.82009517 Eh
Kinetic Energy 502.62141505 Eh
Virial Ratio 2.00512765
Dispersion correction -0.008616839 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -23.60847 17.32231 -6.28617
y 0.94482 -1.41452 -0.46970
z 0.05831 -0.09304 -0.03474
μ [Debye] 16.02295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.19868012 Eh
Nuclear Repulsion 601.64591491 Eh
Zero point vibrational energy 0.21098711 Eh
Dispersion correction -0.008616839 Eh

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