GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200777
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H16NO2
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 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 1.469520
N1 H15 1.045657
N1 H13 1.041596
N1 H14 1.017165
C2 C4 1.383474
C2 C3 1.381009
C3 C5 1.387490
C3 H8 1.082694
C4 C6 1.385135
C4 H9 1.083392
C5 C7 1.385843
C5 H10 1.081581
C6 C7 1.388003
C6 H11 1.081631
C7 H12 1.081700
C16 O20 1.430651
C16 H18 1.089837
C16 H19 1.089741
C16 H17 1.087374
O20 H21 0.957048
C22 O26 1.431029
C22 H25 1.090031
C22 H24 1.089822
C22 H23 1.087972
O26 H27 0.957054

Total SCF energy

Value Units
Total Energy -519.51330897 Eh
Nuclear Repulsion 603.67101505 Eh
Electronic Energy -1123.18432402 Eh
One Electron Energy -1889.10772876 Eh
Two Electron Energy 765.92340474 Eh
Potential Energy -1036.69944226 Eh
Kinetic Energy 517.18613329 Eh
Virial Ratio 2.00449969
Dispersion correction -0.008603984 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.34609 8.63694 -1.70915
y -0.31472 0.39565 0.08093
z 0.09919 -0.18223 -0.08304
μ [Debye] 4.35430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.51330897 Eh
Final Single Point Energy -519.5245877
Nuclear Repulsion 603.67101505 Eh
Zero point vibrational energy 0.23989422 Eh
Dispersion correction -0.008603984 Eh

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