GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_3e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200770
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H20NO3
Calculation type: Geometry optimization Minimum
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 1.465183
N1 H14 1.060816
N1 H13 1.038048
N1 H15 1.016366
C2 C3 1.383667
C2 C4 1.381987
C3 C5 1.385218
C3 H8 1.083186
C4 C6 1.387501
C4 H9 1.082855
C5 C7 1.387900
C5 H10 1.081640
C6 C7 1.386417
C6 H11 1.081668
C7 H12 1.081866
C16 O20 1.424485
C16 H19 1.091189
C16 H17 1.090584
C16 H18 1.088857
O20 H21 0.956400
C22 O26 1.421354
C22 H24 1.091466
C22 H23 1.090666
C22 H25 1.088232
O26 H27 0.976884
C28 O32 1.428163
C28 H31 1.090289
C28 H29 1.090157
C28 H30 1.088775
O32 H33 0.956825

Total SCF energy

Value Units
Total Energy -635.27257612 Eh
Nuclear Repulsion 858.15162312 Eh
Electronic Energy -1493.42419925 Eh
One Electron Energy -2552.82362885 Eh
Two Electron Energy 1059.39942961 Eh
Potential Energy -1267.71730293 Eh
Kinetic Energy 632.44472681 Eh
Virial Ratio 2.00447130
Dispersion correction -0.014135510 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.66744 -1.79300 0.87444
y 7.20374 -6.44090 0.76284
z 8.75289 -8.56416 0.18873
μ [Debye] 2.98831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.27257612 Eh
Final Single Point Energy -635.28883876
Nuclear Repulsion 858.15162312 Eh
Zero point vibrational energy 0.29349986 Eh
Dispersion correction -0.014135510 Eh

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