GENERAL INFO

Title: Aniline_H2O_2_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261490
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.477328
N1 H13 1.062178
N1 H15 1.020184
N1 H14 1.018564
C2 C4 1.384055
C2 C3 1.382652
C3 C5 1.389142
C3 H8 1.084971
C4 C6 1.388344
C4 H9 1.083940
C5 C7 1.388893
C5 H10 1.082576
C6 C7 1.390151
C6 H11 1.082739
C7 H12 1.082847
O16 H17 0.977983
O16 H18 0.958966
O19 H20 0.961036
O19 H21 0.960889

Total SCF energy

Value Units
Total Energy -441.17256263 Eh
Nuclear Repulsion 443.29008368 Eh
Electronic Energy -884.46264631 Eh
One Electron Energy -1466.38149104 Eh
Two Electron Energy 581.91884472 Eh
Potential Energy -880.54497273 Eh
Kinetic Energy 439.37241010 Eh
Virial Ratio 2.00409710
Dispersion correction -0.032745955 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.01684 4.32152 -1.69532
y -0.91717 -0.18290 -1.10007
z -0.39176 0.40324 0.01148
μ [Debye] 5.13694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.17256263 Eh
Final Single Point Energy -441.2055172
Nuclear Repulsion 443.29008368 Eh
Zero point vibrational energy 0.18181885 Eh
Dispersion correction -0.032745955 Eh
Total enthalpy -441.01298297 Eh
Final Gibbs free energy -441.06009871 Eh

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