GENERAL INFO

Title: 4_CYANOBENZYLAMINE_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285499
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: 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 1.521652
N1 H17 1.020334
N1 H19 1.020333
N1 H18 1.020128
N2 C10 1.147208
C3 C4 1.498224
C3 C5 1.391903
C3 C6 1.391897
C4 H11 1.088185
C4 H12 1.088184
C5 C7 1.382807
C5 H13 1.084344
C6 C8 1.382812
C6 H14 1.084343
C7 C9 1.392751
C7 H15 1.081311
C8 C9 1.392746
C8 H16 1.081310
C9 C10 1.436321

Total SCF energy

Value Units
Total Energy -419.53626133 Eh
Nuclear Repulsion 466.35286998 Eh
Electronic Energy -885.88913131 Eh
One Electron Energy -1477.89590199 Eh
Two Electron Energy 592.00677068 Eh
Potential Energy -837.22394118 Eh
Kinetic Energy 417.68767985 Eh
Virial Ratio 2.00442575
Dispersion correction -0.005819606 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.53310 -8.98570 6.54741
y -0.00021 -0.00019 -0.00040
z 0.64728 0.23420 0.88148
μ [Debye] 16.79233

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -419.53626133 Eh
Nuclear Repulsion 466.35286998 Eh
Zero point vibrational energy 0.16105617 Eh
Dispersion correction -0.005819606 Eh

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