Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_3e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200790
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C6H14NO3
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 1.468581
N1 H14 1.086043
N1 H15 1.018001
N1 H13 1.016376
C2 C3 1.382630
C2 C4 1.381474
C3 C5 1.385896
C3 H8 1.083194
C4 C6 1.386441
C4 H9 1.083881
C5 C7 1.387299
C5 H10 1.081653
C6 C7 1.386335
C6 H11 1.081483
C7 H12 1.081710
O16 H18 0.973672
O16 H17 0.971756
O19 H21 0.957460
O19 H20 0.957243
O22 H24 0.958024
O22 H23 0.957811

Total SCF energy

Value Units
Total Energy -517.37509279 Eh
Nuclear Repulsion 526.50313122 Eh
Electronic Energy -1043.87822402 Eh
One Electron Energy -1737.37645396 Eh
Two Electron Energy 693.49822994 Eh
Potential Energy -1032.60105073 Eh
Kinetic Energy 515.22595794 Eh
Virial Ratio 2.00417125
Dispersion correction -0.007301074 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -8.31426 6.29558 -2.01868
y 0.44638 -0.87872 -0.43234
z 0.11080 -0.15819 -0.04739
μ [Debye] 5.24882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.37509279 Eh
Nuclear Repulsion 526.50313122 Eh
Zero point vibrational energy 0.20654059 Eh
Dispersion correction -0.007301074 Eh

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