GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200758
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H24NO4
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 1.461284
N1 H13 1.056915
N1 H15 1.050505
N1 H14 1.014488
C2 C4 1.383509
C2 C3 1.381573
C3 C5 1.386888
C3 H8 1.083779
C4 C6 1.385680
C4 H9 1.082886
C5 C7 1.386248
C5 H10 1.081638
C6 C7 1.387543
C6 H11 1.081722
C7 H12 1.081785
C16 O20 1.421512
C16 H17 1.091875
C16 H19 1.091829
C16 H18 1.087813
O20 H21 0.965485
C22 O26 1.421166
C22 H25 1.091780
C22 H24 1.090775
C22 H23 1.087989
O26 H27 0.976874
C28 O32 1.423731
C28 H31 1.091662
C28 H30 1.090862
C28 H29 1.088089
O32 H33 0.968465
C34 O38 1.435096
C34 H37 1.089913
C34 H36 1.089835
C34 H35 1.087164
O38 H39 0.958107

Total SCF energy

Value Units
Total Energy -751.02743779 Eh
Nuclear Repulsion 1065.08317915 Eh
Electronic Energy -1816.11061694 Eh
One Electron Energy -3121.56206545 Eh
Two Electron Energy 1305.45144851 Eh
Potential Energy -1498.71504866 Eh
Kinetic Energy 747.68761087 Eh
Virial Ratio 2.00446687
Dispersion correction -0.015444502 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.47797 3.69912 -0.77886
y -12.13909 10.94295 -1.19615
z -10.69292 10.19571 -0.49721
μ [Debye] 3.84191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.02743779 Eh
Final Single Point Energy -751.05351413
Nuclear Repulsion 1065.08317915 Eh
Zero point vibrational energy 0.34853808 Eh
Dispersion correction -0.015444502 Eh

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