GENERAL INFO

Title: ACETAMINOPHEN_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286195
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H10NO2
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
C1 N8 1.445400
C1 C2 1.387931
C1 C3 1.384412
C2 C4 1.378213
C2 H13 1.083023
C3 C5 1.382207
C3 H14 1.082768
C4 C6 1.395537
C4 H15 1.081097
C5 C6 1.394375
C5 H16 1.083031
C6 O7 1.339174
O7 H17 0.958889
N8 C9 1.301401
N8 H12 1.012900
C9 C10 1.477818
C9 O11 1.300981
C10 H18 1.092356
C10 H20 1.087831
C10 H19 1.085373
O11 H21 0.964606

Total SCF energy

Value Units
Total Energy -515.89306550 Eh
Nuclear Repulsion 586.72458604 Eh
Electronic Energy -1102.61765155 Eh
One Electron Energy -1850.19773743 Eh
Two Electron Energy 747.58008589 Eh
Potential Energy -1029.23952959 Eh
Kinetic Energy 513.34646409 Eh
Virial Ratio 2.00496078
Dispersion correction -0.007144316 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.46517 -1.12125 2.34392
y -0.75018 1.58431 0.83413
z 2.14896 -2.32894 -0.17999
μ [Debye] 6.34032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.8930655 Eh
Final Single Point Energy -515.90181921
Nuclear Repulsion 586.72458604 Eh
Zero point vibrational energy 0.17415635 Eh
Dispersion correction -0.007144316 Eh
Total enthalpy -515.71641991 Eh
Final Gibbs free energy -515.76296345 Eh

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