GENERAL INFO

Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_4i
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200781
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 1.466690
N1 H13 1.046987
N1 H15 1.044271
N1 H14 1.017182
C2 C4 1.383206
C2 C3 1.381844
C3 C5 1.386953
C3 H8 1.082717
C4 C6 1.385507
C4 H9 1.083017
C5 C7 1.386232
C5 H10 1.081671
C6 C7 1.387429
C6 H11 1.081746
C7 H12 1.081829
O16 H18 0.974011
O16 H17 0.955852
O19 H20 0.975289
O19 H21 0.956141
O22 H23 0.957808
O22 H24 0.957665
O25 H26 0.957407
O25 H27 0.957347

Total SCF energy

Value Units
Total Energy -593.84119114 Eh
Nuclear Repulsion 621.80035373 Eh
Electronic Energy -1215.64154487 Eh
One Electron Energy -2032.23241742 Eh
Two Electron Energy 816.59087255 Eh
Potential Energy -1185.25519287 Eh
Kinetic Energy 591.41400173 Eh
Virial Ratio 2.00410404
Dispersion correction -0.008888253 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.54568 4.75743 -1.78826
y -0.60910 0.38610 -0.22300
z -2.94842 2.08532 -0.86311
μ [Debye] 5.07886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.84119114 Eh
Final Single Point Energy -593.85013429
Nuclear Repulsion 621.80035373 Eh
Zero point vibrational energy 0.23133066 Eh
Dispersion correction -0.008888253 Eh

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