GENERAL INFO

Title: /Aniline_Clusters/ACN_Clusters Aniline_ACN_2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200747
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 1.464424
N1 H13 1.043513
N1 H15 1.043339
N1 H14 1.015840
C2 C3 1.382920
C2 C4 1.380533
C3 C5 1.385047
C3 H8 1.082864
C4 C6 1.386976
C4 H9 1.083805
C5 C7 1.387756
C5 H10 1.081657
C6 C7 1.385773
C6 H11 1.081547
C7 H12 1.081715
C16 C18 1.451864
C16 N17 1.144592
C18 H19 1.088651
C18 H21 1.088622
C18 H20 1.088620
C22 C24 1.451850
C22 N23 1.144586
C24 H26 1.088662
C24 H25 1.088652
C24 H27 1.088645

Total SCF energy

Value Units
Total Energy -553.56623699 Eh
Nuclear Repulsion 652.62947729 Eh
Electronic Energy -1206.19571427 Eh
One Electron Energy -2028.32627549 Eh
Two Electron Energy 822.13056122 Eh
Potential Energy -1104.03751918 Eh
Kinetic Energy 550.47128219 Eh
Virial Ratio 2.00562237
Dispersion correction -0.007560999 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.05776 -0.04082 0.01694
y 4.49390 -2.68314 1.81076
z 1.41867 -1.54731 -0.12864
μ [Debye] 4.61440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.56623699 Eh
Nuclear Repulsion 652.62947729 Eh
Zero point vibrational energy 0.22669566 Eh
Dispersion correction -0.007560999 Eh

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