GENERAL INFO

Title: ACETYLCHOLINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286191
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H16NO2
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
N1 C3 1.512733
N1 C4 1.494636
N1 C5 1.494522
N1 C2 1.494189
C2 H6 1.087466
C2 H8 1.087092
C2 H7 1.086774
C3 C17 1.516513
C3 H10 1.090087
C3 H9 1.089754
C4 H12 1.087824
C4 H13 1.087169
C4 H11 1.086714
C5 H15 1.087178
C5 H16 1.086972
C5 H14 1.083734
C17 O18 1.419751
C17 H19 1.090039
C17 H20 1.088288
O18 C21 1.355302
C21 C22 1.491687
C21 O23 1.202788
C22 H24 1.090785
C22 H26 1.088480
C22 H25 1.085140

Total SCF energy

Value Units
Total Energy -481.40854254 Eh
Nuclear Repulsion 607.36771568 Eh
Electronic Energy -1088.77625822 Eh
One Electron Energy -1844.34875536 Eh
Two Electron Energy 755.57249715 Eh
Potential Energy -960.26908410 Eh
Kinetic Energy 478.86054156 Eh
Virial Ratio 2.00532097
Dispersion correction -0.010735585 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.51807 -6.22256 2.29551
y 0.85800 -1.17482 -0.31682
z -2.06900 1.50057 -0.56843
μ [Debye] 6.06465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -481.40854254 Eh
Final Single Point Energy -481.42086484
Nuclear Repulsion 607.36771568 Eh
Zero point vibrational energy 0.23744213 Eh
Dispersion correction -0.010735585 Eh
Total enthalpy -481.17071117 Eh
Final Gibbs free energy -481.21965822 Eh

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