GENERAL INFO

Title: Methamphetamine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285260
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 C2 1.388878
C1 C6 1.384940
C1 H7 1.081862
C2 C3 1.384978
C2 H8 1.082106
C3 C4 1.394297
C3 H9 1.084613
C4 C12 1.509013
C4 C5 1.393222
C5 C6 1.389549
C5 H10 1.085420
C6 H11 1.082086
C12 C15 1.531610
C12 H14 1.093503
C12 H13 1.090686
C15 C17 1.514734
C15 N21 1.514235
C15 H16 1.091491
C17 H19 1.092234
C17 H18 1.089153
C17 H20 1.088732
N21 C24 1.485729
N21 H22 1.027095
N21 H23 1.019543
C24 H25 1.086827
C24 H27 1.086642
C24 H26 1.085630

Total SCF energy

Value Units
Total Energy -445.26628220 Eh
Nuclear Repulsion 612.81947721 Eh
Electronic Energy -1058.08575941 Eh
One Electron Energy -1801.54359021 Eh
Two Electron Energy 743.45783080 Eh
Potential Energy -887.99834159 Eh
Kinetic Energy 442.73205940 Eh
Virial Ratio 2.00572406
Dispersion correction -0.010288012 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.04342 -9.56686 2.47656
y 1.81095 -0.66129 1.14965
z -0.40357 0.51732 0.11375
μ [Debye] 6.94613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.2662822 Eh
Nuclear Repulsion 612.81947721 Eh
Zero point vibrational energy 0.24801235 Eh
Dispersion correction -0.010288012 Eh

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