GENERAL INFO

Title: /bare_ions 4-Cyanobenzylamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200858
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H9N2
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 C4 1.521501
N1 H19 1.020345
N1 H17 1.020345
N1 H18 1.020141
N2 C10 1.147213
C3 C4 1.498244
C3 C5 1.391886
C3 C6 1.391879
C4 H11 1.088180
C4 H12 1.088179
C5 C7 1.382814
C5 H13 1.084330
C6 C8 1.382817
C6 H14 1.084327
C7 C9 1.392764
C7 H15 1.081294
C8 C9 1.392761
C8 H16 1.081295
C9 C10 1.436249

Total SCF energy

Value Units
Total Energy -419.53626139 Eh
Nuclear Repulsion 466.35251531 Eh
Electronic Energy -885.88877671 Eh
One Electron Energy -1477.89526334 Eh
Two Electron Energy 592.00648664 Eh
Potential Energy -837.22390941 Eh
Kinetic Energy 417.68764802 Eh
Virial Ratio 2.00442583
Dispersion correction -0.005819646 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.53280 -8.98521 6.54760
y 0.00053 -0.00071 -0.00018
z 0.64753 0.23426 0.88180
μ [Debye] 16.79292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -419.53626139 Eh
Nuclear Repulsion 466.35251531 Eh
Zero point vibrational energy 0.16105742 Eh
Dispersion correction -0.005819646 Eh

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