GENERAL INFO

Title: ACETAMINOPHEN_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285461
Program: Orca 5.0.3 - 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
O1 C9 1.337153
O1 H20 0.959126
O2 C10 1.292684
O2 H21 0.972120
N3 C4 1.443028
N3 C10 1.303175
N3 H14 1.009990
C4 C6 1.391842
C4 C5 1.387888
C5 C7 1.381496
C5 H12 1.082892
C6 C8 1.377776
C6 H13 1.083112
C7 C9 1.395205
C7 H15 1.083024
C8 C9 1.396484
C8 H16 1.081152
C10 C11 1.478063
C11 H17 1.090338
C11 H18 1.090185
C11 H19 1.086367

Total SCF energy

Value Units
Total Energy -515.90263306 Eh
Nuclear Repulsion 593.30087627 Eh
Electronic Energy -1109.20350934 Eh
One Electron Energy -1862.94427482 Eh
Two Electron Energy 753.74076548 Eh
Potential Energy -1029.63809575 Eh
Kinetic Energy 513.73546269 Eh
Virial Ratio 2.00421846
Dispersion correction -0.006977950 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.91000 -4.78375 2.12624
y 0.92913 -0.33234 0.59679
z -1.18641 0.75323 -0.43318
μ [Debye] 5.72030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.90263306 Eh
Final Single Point Energy -515.90961769
Nuclear Repulsion 593.30087627 Eh
Zero point vibrational energy 0.17447008 Eh
Dispersion correction -0.006977950 Eh
Total enthalpy -515.72399439 Eh
Final Gibbs free energy -515.7705041 Eh

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