GENERAL INFO

Title: /bare_ions Methamphetamine_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200843
Program: Orca 5.0.1 - RELEASE
Author: 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
N1 C2 1.522622
N1 C8 1.489589
N1 H27 1.020166
N1 H18 1.018937
C2 C3 1.528172
C2 C5 1.516043
C2 H12 1.091615
C3 C4 1.509860
C3 H14 1.094528
C3 H13 1.091678
C4 C6 1.391273
C4 C7 1.389422
C5 H16 1.092367
C5 H17 1.091406
C5 H15 1.087845
C6 C9 1.385394
C6 H19 1.085188
C7 C10 1.386941
C7 H20 1.084202
C8 H21 1.086883
C8 H23 1.086673
C8 H22 1.084785
C9 C11 1.387265
C9 H24 1.082068
C10 C11 1.385929
C10 H25 1.082052
C11 H26 1.081923

Total SCF energy

Value Units
Total Energy -445.26028008 Eh
Nuclear Repulsion 608.80663059 Eh
Electronic Energy -1054.06691067 Eh
One Electron Energy -1793.90286605 Eh
Two Electron Energy 739.83595539 Eh
Potential Energy -888.36068492 Eh
Kinetic Energy 443.10040484 Eh
Virial Ratio 2.00487446
Dispersion correction -0.009874018 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.33373 -7.95907 4.37466
y 1.10515 -0.90329 0.20187
z 1.01155 -0.86325 0.14830
μ [Debye] 11.13772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.26028008 Eh
Final Single Point Energy -445.27017716
Nuclear Repulsion 608.80663059 Eh
Zero point vibrational energy 0.24792802 Eh
Dispersion correction -0.009874018 Eh

Report data Creative Commons License
This HTML file Creative Commons License