GENERAL INFO

Title: Methamphetamine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285259
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H16N
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 1.388879
C1 C2 1.384940
C1 H7 1.081862
C2 C3 1.389548
C2 H8 1.082086
C3 C4 1.393224
C3 H9 1.085421
C4 C12 1.509013
C4 C5 1.394296
C5 C6 1.384980
C5 H10 1.084612
C6 H11 1.082106
C12 C15 1.531606
C12 H14 1.093504
C12 H13 1.090686
C15 C17 1.514734
C15 N21 1.514237
C15 H16 1.091491
C17 H19 1.092234
C17 H18 1.089153
C17 H20 1.088732
N21 C23 1.485722
N21 H22 1.027096
N21 H27 1.019543
C23 H24 1.086829
C23 H26 1.086643
C23 H25 1.085630

Total SCF energy

Value Units
Total Energy -445.26628327 Eh
Nuclear Repulsion 612.82645720 Eh
Electronic Energy -1058.09274046 Eh
One Electron Energy -1801.55749634 Eh
Two Electron Energy 743.46475588 Eh
Potential Energy -887.99835873 Eh
Kinetic Energy 442.73207547 Eh
Virial Ratio 2.00572402
Dispersion correction -0.010287951 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.04334 9.56688 -2.47645
y 1.81258 -0.66286 1.14971
z 0.40003 -0.51551 -0.11548
μ [Debye] 6.94613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.26628327 Eh
Nuclear Repulsion 612.8264572 Eh
Zero point vibrational energy 0.2480126 Eh
Dispersion correction -0.010287951 Eh

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