GENERAL INFO

Title: 1245_BENZENETETRAMINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286211
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H11N4
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 C5 1.467073
N1 H13 1.045816
N1 H14 1.018163
N1 H21 1.018146
N2 C6 1.433942
N2 H16 1.011506
N2 H15 1.011490
N3 C7 1.382027
N3 H17 1.008354
N3 H18 1.005316
N4 C8 1.377032
N4 H20 1.007729
N4 H19 1.005085
C5 C9 1.386011
C5 C6 1.379708
C6 C10 1.389956
C7 C8 1.421032
C7 C9 1.383802
C8 C10 1.387217
C9 H11 1.083565
C10 H12 1.083323

Total SCF energy

Value Units
Total Energy -454.10059544 Eh
Nuclear Repulsion 534.42050595 Eh
Electronic Energy -988.52110139 Eh
One Electron Energy -1662.29879135 Eh
Two Electron Energy 673.77768996 Eh
Potential Energy -905.85132975 Eh
Kinetic Energy 451.75073431 Eh
Virial Ratio 2.00520168
Dispersion correction -0.006756257 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.17997 0.18922 -1.99075
y -0.45028 -0.46992 -0.92021
z 0.00006 -0.01172 -0.01166
μ [Debye] 5.57460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.10059544 Eh
Nuclear Repulsion 534.42050595 Eh
Zero point vibrational energy 0.18476936 Eh
Dispersion correction -0.006756257 Eh

Report data Creative Commons License
This HTML file Creative Commons License