GENERAL INFO

Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_4e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200785
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C6H16NO4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.463142
N1 H15 1.036658
N1 H14 1.033734
N1 H13 1.029600
C2 C3 1.383523
C2 C4 1.382649
C3 C5 1.385798
C3 H8 1.082962
C4 C6 1.388400
C4 H9 1.082899
C5 C7 1.388396
C5 H10 1.081614
C6 C7 1.388033
C6 H11 1.081955
C7 H12 1.081941
O16 H17 0.963798
O16 H18 0.956408
O19 H20 0.977738
O19 H21 0.957248
O22 H24 0.957998
O22 H23 0.957879
O25 H27 0.959312
O25 H26 0.957057

Total SCF energy

Value Units
Total Energy -593.84005898 Eh
Nuclear Repulsion 665.58378037 Eh
Electronic Energy -1259.42383934 Eh
One Electron Energy -2118.86270478 Eh
Two Electron Energy 859.43886544 Eh
Potential Energy -1185.24183322 Eh
Kinetic Energy 591.40177424 Eh
Virial Ratio 2.00412289
Dispersion correction -0.011635173 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.75166 -2.71304 0.03863
y 4.77510 -3.30282 1.47228
z -0.60104 0.54997 -0.05106
μ [Debye] 3.74578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.84005898 Eh
Final Single Point Energy -593.85168306
Nuclear Repulsion 665.58378037 Eh
Zero point vibrational energy 0.23166996 Eh
Dispersion correction -0.011635173 Eh

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