GENERAL INFO

Title: Aniline_H2O_1_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261492
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H10NO
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 1.481019
N1 H15 1.047377
N1 H13 1.020676
N1 H14 1.019238
C2 C3 1.384059
C2 C4 1.381976
C3 C5 1.388146
C3 H8 1.084223
C4 C6 1.389558
C4 H9 1.084970
C5 C7 1.390541
C5 H10 1.082635
C6 C7 1.388815
C6 H11 1.082538
C7 H12 1.082799
O16 H18 0.961198
O16 H17 0.961155

Total SCF energy

Value Units
Total Energy -364.67462241 Eh
Nuclear Repulsion 356.20744200 Eh
Electronic Energy -720.88206441 Eh
One Electron Energy -1188.27547977 Eh
Two Electron Energy 467.39341536 Eh
Potential Energy -727.82187296 Eh
Kinetic Energy 363.14725055 Eh
Virial Ratio 2.00420593
Dispersion correction -0.030300476 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.85720 -2.42526 2.43194
y 0.62452 0.27084 0.89536
z 0.16644 -0.21594 -0.04950
μ [Debye] 6.58834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -364.67462241 Eh
Final Single Point Energy -364.70550225
Nuclear Repulsion 356.207442 Eh
Zero point vibrational energy 0.1570921 Eh
Dispersion correction -0.030300476 Eh
Total enthalpy -364.53905838 Eh
Final Gibbs free energy -364.58060658 Eh

Report data Creative Commons License
This HTML file Creative Commons License