GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4l
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200756
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H24NO4
Calculation type: Geometry optimization Minimum
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 1.459192
N1 H13 1.051649
N1 H15 1.034545
N1 H14 1.034332
C2 C4 1.384382
C2 C3 1.382511
C3 C5 1.386972
C3 H8 1.082740
C4 C6 1.386366
C4 H9 1.083138
C5 C7 1.386576
C5 H10 1.081847
C6 C7 1.387721
C6 H11 1.081855
C7 H12 1.081902
C16 O20 1.425131
C16 H18 1.091177
C16 H19 1.090795
C16 H17 1.088383
O20 H21 0.956438
C22 O26 1.428427
C22 H23 1.090583
C22 H24 1.090548
C22 H25 1.088709
O26 H27 0.956479
C28 O32 1.420822
C28 H31 1.091970
C28 H30 1.090946
C28 H29 1.088189
O32 H33 0.976011
C34 O38 1.428361
C34 H36 1.090615
C34 H37 1.090394
C34 H35 1.088107
O38 H39 0.956604

Total SCF energy

Value Units
Total Energy -751.03690976 Eh
Nuclear Repulsion 1089.05151518 Eh
Electronic Energy -1840.08842495 Eh
One Electron Energy -3170.12565641 Eh
Two Electron Energy 1330.03723146 Eh
Potential Energy -1498.76445644 Eh
Kinetic Energy 747.72754668 Eh
Virial Ratio 2.00442589
Dispersion correction -0.017223582 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.07855 -3.12081 0.95774
y -5.62835 5.41955 -0.20880
z -4.39895 4.10741 -0.29153
μ [Debye] 2.59942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.03690976 Eh
Nuclear Repulsion 1089.05151518 Eh
Zero point vibrational energy 0.34747605 Eh
Dispersion correction -0.017223582 Eh

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