GENERAL INFO

Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_4c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200787
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C6H16NO4
Calculation type: Geometry optimization
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 1.462935
N1 H13 1.042080
N1 H14 1.034616
N1 H15 1.030696
C2 C3 1.383297
C2 C4 1.382582
C3 C5 1.385989
C3 H8 1.082952
C4 C6 1.386835
C4 H9 1.083009
C5 C7 1.387238
C5 H10 1.081848
C6 C7 1.386418
C6 H11 1.081755
C7 H12 1.081821
O16 H18 0.957782
O16 H17 0.957690
O19 H21 0.957707
O19 H20 0.957667
O22 H23 0.972968
O22 H24 0.955816
O25 H27 0.957577
O25 H26 0.957340

Total SCF energy

Value Units
Total Energy -593.84221577 Eh
Nuclear Repulsion 638.62182006 Eh
Electronic Energy -1232.46403583 Eh
One Electron Energy -2065.81755488 Eh
Two Electron Energy 833.35351905 Eh
Potential Energy -1185.26139295 Eh
Kinetic Energy 591.41917718 Eh
Virial Ratio 2.00409699
Dispersion correction -0.009572671 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.12449 -3.15761 0.96688
y -4.91779 3.33318 -1.58461
z -0.14030 0.11160 -0.02870
μ [Debye] 4.71890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.84221577 Eh
Final Single Point Energy -593.85181294
Nuclear Repulsion 638.62182006 Eh
Zero point vibrational energy 0.23035592 Eh
Dispersion correction -0.009572671 Eh

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