GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200773
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H20NO3
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 1.464538
N1 H13 1.052267
N1 H15 1.043368
N1 H14 1.015566
C2 C4 1.382956
C2 C3 1.381539
C3 C5 1.387086
C3 H8 1.082907
C4 C6 1.385434
C4 H9 1.083733
C5 C7 1.386105
C5 H10 1.081673
C6 C7 1.387511
C6 H11 1.081606
C7 H12 1.081714
C16 O20 1.424565
C16 H18 1.091339
C16 H19 1.090677
C16 H17 1.087462
O20 H21 0.967973
C22 O26 1.424923
C22 H24 1.091177
C22 H25 1.090434
C22 H23 1.087403
O26 H27 0.967615
C28 O32 1.436249
C28 H31 1.089758
C28 H30 1.089618
C28 H29 1.087072
O32 H33 0.958480

Total SCF energy

Value Units
Total Energy -635.27813453 Eh
Nuclear Repulsion 823.11649323 Eh
Electronic Energy -1458.39462775 Eh
One Electron Energy -2482.79852561 Eh
Two Electron Energy 1024.40389785 Eh
Potential Energy -1267.73480539 Eh
Kinetic Energy 632.45667086 Eh
Virial Ratio 2.00446112
Dispersion correction -0.012073609 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.89414 -13.27125 1.62290
y 0.50216 -0.43155 0.07061
z -0.36276 0.17448 -0.18829
μ [Debye] 4.15662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.27813453 Eh
Final Single Point Energy -635.29103957
Nuclear Repulsion 823.11649323 Eh
Zero point vibrational energy 0.29481257 Eh
Dispersion correction -0.012073609 Eh

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