GENERAL INFO

Title: /Aniline_Clusters/ACN_Clusters Aniline_ACN_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200748
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H14N3
Calculation type: Geometry optimization
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 1.468092
N1 H15 1.040673
N1 H13 1.040648
N1 H14 1.017782
C2 C3 1.382204
C2 C4 1.382199
C3 C5 1.386040
C3 H8 1.082713
C4 C6 1.386059
C4 H9 1.082710
C5 C7 1.386814
C5 H10 1.081596
C6 C7 1.386803
C6 H11 1.081599
C7 H12 1.081745
C16 C18 1.451886
C16 N17 1.144836
C18 H19 1.088686
C18 H21 1.088607
C18 H20 1.088597
C22 C24 1.451924
C22 N23 1.144852
C24 H25 1.088635
C24 H26 1.088619
C24 H27 1.088589

Total SCF energy

Value Units
Total Energy -553.56635719 Eh
Nuclear Repulsion 655.33569162 Eh
Electronic Energy -1208.90204881 Eh
One Electron Energy -2033.70849396 Eh
Two Electron Energy 824.80644514 Eh
Potential Energy -1104.05201642 Eh
Kinetic Energy 550.48565923 Eh
Virial Ratio 2.00559633
Dispersion correction -0.007641589 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.02518 0.01634 -0.00884
y 5.28111 -3.20778 2.07333
z 1.81397 -1.75636 0.05761
μ [Debye] 5.27207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.56635719 Eh
Nuclear Repulsion 655.33569162 Eh
Zero point vibrational energy 0.22686536 Eh
Dispersion correction -0.007641589 Eh

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