GENERAL INFO

Title: Methamphetamine_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285257
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 C6 1.387369
C1 C2 1.385939
C1 H7 1.081926
C2 C3 1.386980
C2 H8 1.082040
C3 C4 1.389572
C3 H9 1.084208
C4 C12 1.508755
C4 C5 1.391396
C5 C6 1.385367
C5 H10 1.085136
C6 H11 1.082053
C12 C15 1.530084
C12 H14 1.095374
C12 H13 1.094184
C15 N21 1.520200
C15 C17 1.514203
C15 H16 1.091761
C17 H19 1.092858
C17 H18 1.088529
C17 H20 1.088283
N21 C23 1.489362
N21 H27 1.020104
N21 H22 1.019234
C23 H24 1.086883
C23 H26 1.086735
C23 H25 1.084942

Total SCF energy

Value Units
Total Energy -445.25943693 Eh
Nuclear Repulsion 601.56474943 Eh
Electronic Energy -1046.82418636 Eh
One Electron Energy -1779.57930176 Eh
Two Electron Energy 732.75511540 Eh
Potential Energy -887.98439982 Eh
Kinetic Energy 442.72496288 Eh
Virial Ratio 2.00572471
Dispersion correction -0.009746167 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.28656 8.93889 -4.34767
y 1.16007 -1.32725 -0.16718
z -1.59062 1.91159 0.32098
μ [Debye] 11.08911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.25943693 Eh
Final Single Point Energy -445.27052438
Nuclear Repulsion 601.56474943 Eh
Zero point vibrational energy 0.24797828 Eh
Dispersion correction -0.009746167 Eh
Total enthalpy -445.01038382 Eh
Final Gibbs free energy -445.05874784 Eh

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