GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200766
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 1.458581
N1 H13 1.052829
N1 H14 1.035871
N1 H15 1.032909
C2 C3 1.384380
C2 C4 1.382514
C3 C5 1.385245
C3 H8 1.082987
C4 C6 1.387711
C4 H9 1.083058
C5 C7 1.387926
C5 H10 1.081827
C6 C7 1.386495
C6 H11 1.081785
C7 H12 1.081851
C16 O20 1.427333
C16 H19 1.090481
C16 H18 1.090465
C16 H17 1.088454
O20 H21 0.956466
C22 O26 1.428067
C22 H24 1.090880
C22 H25 1.090421
C22 H23 1.088029
O26 H27 0.956687
C28 O32 1.420268
C28 H31 1.092117
C28 H30 1.090924
C28 H29 1.088354
O32 H33 0.975318
C34 O38 1.424521
C34 H36 1.091314
C34 H37 1.090851
C34 H35 1.088663
O38 H39 0.956544

Total SCF energy

Value Units
Total Energy -751.02952922 Eh
Nuclear Repulsion 1059.54918528 Eh
Electronic Energy -1810.57871450 Eh
One Electron Energy -3111.16724082 Eh
Two Electron Energy 1300.58852632 Eh
Potential Energy -1498.73859446 Eh
Kinetic Energy 747.70906524 Eh
Virial Ratio 2.00444085
Dispersion correction -0.017126155 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.09695 -1.62890 0.46805
y 6.51418 -5.70335 0.81083
z -0.92849 0.82040 -0.10809
μ [Debye] 2.39550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.02952922 Eh
Final Single Point Energy -751.05353439
Nuclear Repulsion 1059.54918528 Eh
Zero point vibrational energy 0.34713261 Eh
Dispersion correction -0.017126155 Eh

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