GENERAL INFO

Title: /high-field_APCI Pentanone_protonate_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495065
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C5H11O
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 H17 0.969949
O1 C5 1.272731
C2 C3 1.559967
C2 H9 1.089416
C2 H10 1.091068
C2 C4 1.520418
C3 H7 1.090238
C3 C5 1.468206
C3 H8 1.092455
C4 H13 1.092285
C4 H11 1.092222
C4 H12 1.088598
C5 C6 1.465059
C6 H15 1.097900
C6 H16 1.089166
C6 H14 1.086520

Total SCF energy

Value Units
Total Energy -272.14548723667752 Eh
Nuclear Repulsion 255.19209691600216 Eh
Electronic Energy -527.33758151488871 Eh
One Electron Energy -862.50330903316308 Eh
Two Electron Energy 335.16572751827437 Eh
Potential Energy -543.00822125670197 Eh
Kinetic Energy 270.86273402002439 Eh
Virial Ratio 2.00473580546728

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.462714243 4.019013538 0.556299295
y 2.136557900 -1.851553593 0.285004308
z -1.938112516 2.326575043 0.388462527
μ [Debye] 1.870596682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.14548724 Eh
Dispersion correction -0.00494773 Eh
Final Single Point Energy -272.15181308 Eh
Nuclear Repulsion 255.19209692 Eh
Zero point vibrational energy 0.1553642 Eh
Total enthalpy -271.98773088 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00865954 Eh
Rotational entropy 0.01278612 Eh
Translational entropy 0.01867632 Eh
Final entropy 0.04012198 Eh
Final Gibbs free energy -272.02785286 Eh

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