GENERAL INFO

Title: Methamphetamine_0f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285256
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H16N
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 1.388172
C1 C6 1.385992
C1 H7 1.081850
C2 C3 1.386192
C2 H8 1.082159
C3 C4 1.392699
C3 H9 1.083682
C4 C12 1.507006
C4 C5 1.393100
C5 C6 1.387987
C5 H10 1.086735
C6 H11 1.082137
C12 C15 1.537821
C12 H13 1.092605
C12 H14 1.090600
C15 N21 1.534194
C15 C17 1.514983
C15 H16 1.090786
C17 H18 1.090564
C17 H20 1.088812
C17 H19 1.088794
N21 C24 1.494537
N21 H23 1.020304
N21 H22 1.017099
C24 H25 1.087065
C24 H26 1.085134
C24 H27 1.084760

Total SCF energy

Value Units
Total Energy -445.25797668 Eh
Nuclear Repulsion 628.90015609 Eh
Electronic Energy -1074.15813277 Eh
One Electron Energy -1833.71674810 Eh
Two Electron Energy 759.55861533 Eh
Potential Energy -887.98343546 Eh
Kinetic Energy 442.72545878 Eh
Virial Ratio 2.00572029
Dispersion correction -0.011618754 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.21212 -6.66189 2.55024
y -1.20742 -0.11915 -1.32657
z -2.70934 2.45261 -0.25673
μ [Debye] 7.33581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.25797668 Eh
Final Single Point Energy -445.27091091
Nuclear Repulsion 628.90015609 Eh
Zero point vibrational energy 0.24872305 Eh
Dispersion correction -0.011618754 Eh
Total enthalpy -445.01041763 Eh
Final Gibbs free energy -445.05769208 Eh

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