GENERAL INFO

Title: Aniline_H2O_3_e_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261484
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 1.473481
N1 H14 1.084833
N1 H15 1.019489
N1 H13 1.017890
C2 C3 1.384467
C2 C4 1.383292
C3 C5 1.388528
C3 H8 1.083903
C4 C6 1.389030
C4 H9 1.084979
C5 C7 1.389934
C5 H10 1.082833
C6 C7 1.388895
C6 H11 1.082647
C7 H12 1.082887
O16 H18 0.974501
O16 H17 0.972451
O19 H21 0.960179
O19 H20 0.959974
O22 H24 0.960807
O22 H23 0.960597

Total SCF energy

Value Units
Total Energy -517.66774809 Eh
Nuclear Repulsion 525.69487912 Eh
Electronic Energy -1043.36262721 Eh
One Electron Energy -1735.43845394 Eh
Two Electron Energy 692.07582673 Eh
Potential Energy -1033.25957519 Eh
Kinetic Energy 515.59182711 Eh
Virial Ratio 2.00402629
Dispersion correction -0.034539241 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.35760 6.35410 -2.00350
y 0.43958 -0.88827 -0.44869
z 0.08290 -0.15418 -0.07128
μ [Debye] 5.22179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.66774809 Eh
Final Single Point Energy -517.70252614
Nuclear Repulsion 525.69487912 Eh
Zero point vibrational energy 0.20591117 Eh
Dispersion correction -0.034539241 Eh
Total enthalpy -517.48355221 Eh
Final Gibbs free energy -517.53721642 Eh

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