GENERAL INFO

Title: Aniline_H2O_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261493
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H8N
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 1.489881
N1 H15 1.022853
N1 H14 1.021519
N1 H13 1.021519
C2 C3 1.382074
C2 C4 1.382072
C3 C5 1.388790
C3 H8 1.084899
C4 C6 1.388792
C4 H9 1.084899
C5 C7 1.389867
C5 H10 1.082454
C6 C7 1.389866
C6 H11 1.082453
C7 H12 1.082755

Total SCF energy

Value Units
Total Energy -288.16982713 Eh
Nuclear Repulsion 282.26110809 Eh
Electronic Energy -570.43093522 Eh
One Electron Energy -936.51113656 Eh
Two Electron Energy 366.08020134 Eh
Potential Energy -575.09681452 Eh
Kinetic Energy 286.92698739 Eh
Virial Ratio 2.00433155
Dispersion correction -0.027772551 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.02167 0.16559 -2.85608
y 0.00001 -0.00001 -0.00000
z 0.01512 0.00670 0.02182
μ [Debye] 7.25979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -288.16982713 Eh
Final Single Point Energy -288.1977004
Nuclear Repulsion 282.26110809 Eh
Zero point vibrational energy 0.13280005 Eh
Dispersion correction -0.027772551 Eh
Total enthalpy -288.05835665 Eh
Final Gibbs free energy -288.09361806 Eh

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