GENERAL INFO

Title: /bare_ions Methamphetamine_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200842
Program: Orca 5.0.1 - RELEASE
Author: 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
N1 C2 1.516472
N1 C8 1.486433
N1 H27 1.028056
N1 H18 1.017734
C2 C3 1.537964
C2 C5 1.517418
C2 H12 1.090658
C3 C4 1.508961
C3 H14 1.091350
C3 H13 1.090140
C4 C7 1.395211
C4 C6 1.393346
C5 H17 1.091429
C5 H16 1.090644
C5 H15 1.088541
C6 C9 1.385338
C6 H19 1.083672
C7 C10 1.388972
C7 H20 1.086063
C8 H21 1.086827
C8 H23 1.086573
C8 H22 1.085562
C9 C11 1.388030
C9 H24 1.082102
C10 C11 1.384897
C10 H25 1.082125
C11 H26 1.081822

Total SCF energy

Value Units
Total Energy -445.26520484 Eh
Nuclear Repulsion 626.28937055 Eh
Electronic Energy -1071.55457538 Eh
One Electron Energy -1828.28498652 Eh
Two Electron Energy 756.73041114 Eh
Potential Energy -888.36912752 Eh
Kinetic Energy 443.10392268 Eh
Virial Ratio 2.00487760
Dispersion correction -0.010917740 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.31425 -7.63190 2.68234
y 0.15879 -0.70864 -0.54985
z -1.40652 0.59384 -0.81268
μ [Debye] 7.25982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -445.26520484 Eh
Nuclear Repulsion 626.28937055 Eh
Zero point vibrational energy 0.24843103 Eh
Dispersion correction -0.010917740 Eh

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