GENERAL INFO

Title: /bare_ions Acetaminophen
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200856
Program: Orca 5.0.1 - RELEASE
Author: 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 1.337104
O1 H20 0.959123
O2 C10 1.292645
O2 H21 0.972119
N3 C4 1.442964
N3 C10 1.303185
N3 H14 1.009995
C4 C6 1.391825
C4 C5 1.387888
C5 C7 1.381528
C5 H12 1.082870
C6 C8 1.377732
C6 H13 1.083066
C7 C9 1.395194
C7 H15 1.082995
C8 C9 1.396523
C8 H16 1.081126
C10 C11 1.478058
C11 H17 1.090282
C11 H18 1.090239
C11 H19 1.086360

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 -0.006978317 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.91101 -4.78408 2.12693
y 0.92892 -0.33375 0.59517
z -1.18327 0.75200 -0.43127
μ [Debye] 5.71993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.90263306 Eh
Final Single Point Energy -515.90961783
Nuclear Repulsion 593.30087627 Eh
Zero point vibrational energy 0.17447096 Eh
Dispersion correction -0.006978317 Eh

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