GENERAL INFO

Title: Aniline_H2O_3_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261488
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H14NO3
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 1.470134
N1 H13 1.034823
N1 H15 1.034155
N1 H14 1.031430
C2 C4 1.385911
C2 C3 1.383096
C3 C5 1.390321
C3 H8 1.083659
C4 C6 1.387901
C4 H9 1.084236
C5 C7 1.388378
C5 H10 1.082849
C6 C7 1.390691
C6 H11 1.082925
C7 H12 1.082932
O16 H17 0.960494
O16 H18 0.960282
O19 H21 0.960469
O19 H20 0.960190
O22 H24 0.960652
O22 H23 0.960644

Total SCF energy

Value Units
Total Energy -517.67428733 Eh
Nuclear Repulsion 539.33969782 Eh
Electronic Energy -1057.01398515 Eh
One Electron Energy -1762.66071470 Eh
Two Electron Energy 705.64672955 Eh
Potential Energy -1033.27657822 Eh
Kinetic Energy 515.60229089 Eh
Virial Ratio 2.00401859
Dispersion correction -0.035172855 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.38081 -4.06078 2.32003
y 0.15781 -0.11810 0.03971
z -0.05474 0.01799 -0.03675
μ [Debye] 5.89865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.67428733 Eh
Final Single Point Energy -517.70969384
Nuclear Repulsion 539.33969782 Eh
Zero point vibrational energy 0.20498126 Eh
Dispersion correction -0.035172855 Eh
Total enthalpy -517.49308848 Eh
Final Gibbs free energy -517.54592064 Eh

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