GENERAL INFO

Title: Aniline_H2O_3_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261487
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 1.471379
N1 H13 1.044057
N1 H14 1.038853
N1 H15 1.017365
C2 C3 1.383781
C2 C4 1.383632
C3 C5 1.388572
C3 H8 1.084849
C4 C6 1.389102
C4 H9 1.083771
C5 C7 1.389569
C5 H10 1.082705
C6 C7 1.389280
C6 H11 1.082803
C7 H12 1.082864
O16 H18 0.968381
O16 H17 0.959328
O19 H21 0.962493
O19 H20 0.962415
O22 H24 0.967914
O22 H23 0.959165

Total SCF energy

Value Units
Total Energy -517.67436837 Eh
Nuclear Repulsion 535.60995474 Eh
Electronic Energy -1053.28432311 Eh
One Electron Energy -1754.89864017 Eh
Two Electron Energy 701.61431706 Eh
Potential Energy -1033.26719554 Eh
Kinetic Energy 515.59282717 Eh
Virial Ratio 2.00403718
Dispersion correction -0.035313014 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.03122 6.21863 -2.81260
y -0.15102 -0.00201 -0.15303
z 0.15342 -0.28811 -0.13469
μ [Debye] 7.16780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.67436837 Eh
Final Single Point Energy -517.70996802
Nuclear Repulsion 535.60995474 Eh
Zero point vibrational energy 0.20732574 Eh
Dispersion correction -0.035313014 Eh
Total enthalpy -517.48998189 Eh
Final Gibbs free energy -517.54127457 Eh

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