GENERAL INFO

Title: Methamphetamine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285261
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 1.388451
C1 C2 1.385408
C1 H7 1.081860
C2 C3 1.388831
C2 H8 1.082090
C3 C4 1.392542
C3 H9 1.084791
C4 C12 1.509872
C4 C5 1.395077
C5 C6 1.385579
C5 H10 1.084796
C6 H11 1.082082
C12 C15 1.530331
C12 H14 1.091863
C12 H13 1.091204
C15 N21 1.520953
C15 C17 1.514238
C15 H16 1.091638
C17 H18 1.091086
C17 H19 1.089727
C17 H20 1.088861
N21 C24 1.487471
N21 H23 1.025518
N21 H22 1.017381
C24 H25 1.086686
C24 H26 1.085380
C24 H27 1.085233

Total SCF energy

Value Units
Total Energy -445.26440790 Eh
Nuclear Repulsion 618.15299654 Eh
Electronic Energy -1063.41740444 Eh
One Electron Energy -1812.19173833 Eh
Two Electron Energy 748.77433389 Eh
Potential Energy -887.99653979 Eh
Kinetic Energy 442.73213189 Eh
Virial Ratio 2.00571966
Dispersion correction -0.010840426 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.70512 -9.29984 2.40529
y 1.71250 -0.99919 0.71331
z -0.65013 -0.45428 -1.10442
μ [Debye] 6.96747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.2644079 Eh
Nuclear Repulsion 618.15299654 Eh
Zero point vibrational energy 0.24840863 Eh
Dispersion correction -0.010840426 Eh

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