GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200774
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 1.463663
N1 H14 1.038373
N1 H15 1.036217
N1 H13 1.035958
C2 C4 1.383124
C2 C3 1.382789
C3 C5 1.386855
C3 H8 1.082729
C4 C6 1.386115
C4 H9 1.082876
C5 C7 1.386668
C5 H10 1.081773
C6 C7 1.387178
C6 H11 1.081734
C7 H12 1.081778
C16 O20 1.427752
C16 H18 1.090472
C16 H19 1.090339
C16 H17 1.087900
O20 H21 0.956797
C22 O26 1.430549
C22 H25 1.090339
C22 H24 1.090152
C22 H23 1.087914
O26 H27 0.956600
C28 O32 1.428078
C28 H31 1.090624
C28 H30 1.090311
C28 H29 1.088558
O32 H33 0.956759

Total SCF energy

Value Units
Total Energy -635.27410130 Eh
Nuclear Repulsion 830.98801993 Eh
Electronic Energy -1466.26212123 Eh
One Electron Energy -2498.76948217 Eh
Two Electron Energy 1032.50736094 Eh
Potential Energy -1267.72456169 Eh
Kinetic Energy 632.45046039 Eh
Virial Ratio 2.00446460
Dispersion correction -0.012457030 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.37259 -8.72646 1.64613
y 0.94919 -0.67334 0.27584
z 3.15281 -3.36355 -0.21073
μ [Debye] 4.27616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.2741013 Eh
Final Single Point Energy -635.29061935
Nuclear Repulsion 830.98801993 Eh
Zero point vibrational energy 0.29338036 Eh
Dispersion correction -0.012457030 Eh

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