GENERAL INFO

Title: ACETAMINOPHEN_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286194
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 1.442099
C1 C2 1.388205
C1 C3 1.384574
C2 C4 1.378385
C2 H13 1.083062
C3 C5 1.382281
C3 H14 1.082702
C4 C6 1.395297
C4 H15 1.081101
C5 C6 1.394125
C5 H16 1.083046
C6 O7 1.339716
O7 H17 0.958844
N8 C9 1.295828
N8 H12 1.014162
C9 C10 1.480948
C9 O11 1.304320
C10 H18 1.092348
C10 H20 1.090184
C10 H19 1.085683
O11 H21 0.962571

Total SCF energy

Value Units
Total Energy -515.89748299 Eh
Nuclear Repulsion 586.37040077 Eh
Electronic Energy -1102.26788376 Eh
One Electron Energy -1849.56342895 Eh
Two Electron Energy 747.29554519 Eh
Potential Energy -1029.24479826 Eh
Kinetic Energy 513.34731527 Eh
Virial Ratio 2.00496772
Dispersion correction -0.007122048 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.05878 -1.32331 2.73547
y -1.76022 1.92221 0.16199
z 3.15634 -2.48943 0.66691
μ [Debye] 7.16851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.89748299 Eh
Final Single Point Energy -515.90636497
Nuclear Repulsion 586.37040077 Eh
Zero point vibrational energy 0.1743344 Eh
Dispersion correction -0.007122048 Eh
Total enthalpy -515.72079306 Eh
Final Gibbs free energy -515.76738683 Eh

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