GENERAL INFO

Title: /Aniline_Clusters/H2O_Clusters Aniline_H2O_4d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200786
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 1.463669
N1 H15 1.039960
N1 H13 1.033670
N1 H14 1.032543
C2 C3 1.384312
C2 C4 1.381633
C3 C5 1.385461
C3 H8 1.083280
C4 C6 1.387480
C4 H9 1.082661
C5 C7 1.387874
C5 H10 1.081804
C6 C7 1.386002
C6 H11 1.081768
C7 H12 1.081816
O16 H17 0.974456
O16 H18 0.956169
O19 H21 0.957597
O19 H20 0.957257
O22 H24 0.957623
O22 H23 0.957359
O25 H27 0.957295
O25 H26 0.957235

Total SCF energy

Value Units
Total Energy -593.84232280 Eh
Nuclear Repulsion 630.76014651 Eh
Electronic Energy -1224.60246931 Eh
One Electron Energy -2050.16664748 Eh
Two Electron Energy 825.56417817 Eh
Potential Energy -1185.26092945 Eh
Kinetic Energy 591.41860665 Eh
Virial Ratio 2.00409814
Dispersion correction -0.009062184 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.56537 4.82927 -1.73610
y 3.54569 -2.20613 1.33956
z 0.12405 -0.18787 -0.06382
μ [Debye] 5.57607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.8423228 Eh
Final Single Point Energy -593.85146146
Nuclear Repulsion 630.76014651 Eh
Zero point vibrational energy 0.23017829 Eh
Dispersion correction -0.009062184 Eh

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