GENERAL INFO

Title: Methamphetamine_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285258
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 1.387708
C1 C6 1.385387
C1 H7 1.081841
C2 C3 1.385607
C2 H8 1.082092
C3 C4 1.393008
C3 H9 1.083661
C4 C12 1.509966
C4 C5 1.394587
C5 C6 1.388332
C5 H10 1.086435
C6 H11 1.082120
C12 C15 1.537176
C12 H13 1.093328
C12 H14 1.090086
C15 C17 1.516348
C15 N21 1.516227
C15 H16 1.091336
C17 H19 1.090966
C17 H20 1.088674
C17 H18 1.088478
N21 C23 1.486710
N21 H27 1.025050
N21 H22 1.018816
C23 H26 1.087032
C23 H24 1.086845
C23 H25 1.084804

Total SCF energy

Value Units
Total Energy -445.26320135 Eh
Nuclear Repulsion 617.76729936 Eh
Electronic Energy -1063.03050071 Eh
One Electron Energy -1811.45523393 Eh
Two Electron Energy 748.42473322 Eh
Potential Energy -887.99056550 Eh
Kinetic Energy 442.72736415 Eh
Virial Ratio 2.00572776
Dispersion correction -0.010655845 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.17740 -8.39581 2.78160
y 0.13048 -1.02083 -0.89034
z -1.90125 1.69068 -0.21058
μ [Debye] 7.44288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.26320135 Eh
Final Single Point Energy -445.27515793
Nuclear Repulsion 617.76729936 Eh
Zero point vibrational energy 0.24838226 Eh
Dispersion correction -0.010655845 Eh
Total enthalpy -445.01485846 Eh
Final Gibbs free energy -445.06265325 Eh

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