GENERAL INFO

Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_4h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200782
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 1.466735
N1 H13 1.046557
N1 H14 1.044618
N1 H15 1.017241
C2 C3 1.383164
C2 C4 1.382061
C3 C5 1.385757
C3 H8 1.083362
C4 C6 1.386757
C4 H9 1.082761
C5 C7 1.387306
C5 H10 1.081746
C6 C7 1.386282
C6 H11 1.081667
C7 H12 1.081806
O16 H18 0.973512
O16 H17 0.955858
O19 H21 0.957964
O19 H20 0.957826
O22 H24 0.975286
O22 H23 0.956167
O25 H26 0.957376
O25 H27 0.957322

Total SCF energy

Value Units
Total Energy -593.84105798 Eh
Nuclear Repulsion 621.95502964 Eh
Electronic Energy -1215.79608762 Eh
One Electron Energy -2032.55249812 Eh
Two Electron Energy 816.75641050 Eh
Potential Energy -1185.25682919 Eh
Kinetic Energy 591.41577121 Eh
Virial Ratio 2.00410082
Dispersion correction -0.008786648 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.14929 -5.13256 2.01673
y -0.48978 0.37388 -0.11591
z 2.11592 -1.63367 0.48225
μ [Debye] 5.27886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.84105798 Eh
Final Single Point Energy -593.85014379
Nuclear Repulsion 621.95502964 Eh
Zero point vibrational energy 0.23149328 Eh
Dispersion correction -0.008786648 Eh

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