GENERAL INFO

Title: /high-field_APCI Acetone_protonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495055
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C3H7O
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 C2 1.269916
O1 H11 0.970192
C2 C3 1.464507
C2 C4 1.468960
C3 H7 1.089415
C3 H6 1.098289
C3 H5 1.086581
C4 H8 1.097112
C4 H10 1.090423
C4 H9 1.088654

Total SCF energy

Value Units
Total Energy -193.50560338994285 Eh
Nuclear Repulsion 129.22256113309007 Eh
Electronic Energy -322.72816371409306 Eh
One Electron Energy -509.16925209771131 Eh
Two Electron Energy 186.44108838361822 Eh
Potential Energy -386.14173672103402 Eh
Kinetic Energy 192.63613333109114 Eh
Virial Ratio 2.00451353566860

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.771486759 0.156696654 -0.614790105
y 3.431792014 -3.218352311 0.213439702
z -0.022995144 -0.013618279 -0.036613424
μ [Debye] 1.656784264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -193.50560339 Eh
Dispersion correction -0.00195276 Eh
Final Single Point Energy -193.5085524 Eh
Nuclear Repulsion 129.22256113 Eh
Zero point vibrational energy 0.09710543 Eh
Total enthalpy -193.40512293 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00439668 Eh
Rotational entropy 0.01149538 Eh
Translational entropy 0.01812608 Eh
Final entropy 0.03401815 Eh
Final Gibbs free energy -193.43914108 Eh

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