GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200753
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 1.463047
N1 H15 1.063452
N1 H13 1.041241
N1 H14 1.015066
C2 C4 1.383493
C2 C3 1.382156
C3 C5 1.387372
C3 H8 1.084040
C4 C6 1.386048
C4 H9 1.082981
C5 C7 1.387068
C5 H10 1.081760
C6 C7 1.387780
C6 H11 1.081910
C7 H12 1.081826
C16 O20 1.418475
C16 H19 1.092914
C16 H18 1.092767
C16 H17 1.088814
O20 H21 0.956047
C22 O26 1.425141
C22 H24 1.091238
C22 H25 1.090637
C22 H23 1.088492
O26 H27 0.956468
C28 O32 1.429123
C28 H30 1.090392
C28 H31 1.090113
C28 H29 1.087948
O32 H33 0.956614
C34 O38 1.422035
C34 H37 1.091612
C34 H36 1.090524
C34 H35 1.088216
O38 H39 0.977120

Total SCF energy

Value Units
Total Energy -751.01834371 Eh
Nuclear Repulsion 1018.25209348 Eh
Electronic Energy -1769.27043719 Eh
One Electron Energy -3029.02849554 Eh
Two Electron Energy 1259.75805835 Eh
Potential Energy -1498.75257674 Eh
Kinetic Energy 747.73423303 Eh
Virial Ratio 2.00439208
Dispersion correction -0.016053500 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.44362 -0.91345 -1.35707
y -0.34696 -0.25885 -0.60581
z -1.00812 0.91538 -0.09274
μ [Debye] 3.78485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.01834371 Eh
Final Single Point Energy -751.03991552
Nuclear Repulsion 1018.25209348 Eh
Zero point vibrational energy 0.34628456 Eh
Dispersion correction -0.016053500 Eh

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