GENERAL INFO

Title: /high-field_APCI Pentanone_protonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495064
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 C5 1.269176
O1 H17 0.973035
C2 C3 1.526187
C2 H9 1.089512
C2 C4 1.526409
C2 H10 1.098225
C3 H8 1.094053
C3 H7 1.101362
C3 C5 1.474890
C4 H11 1.093080
C4 H12 1.088136
C4 H13 1.090140
C5 C6 1.465807
C6 H16 1.097885
C6 H14 1.088490
C6 H15 1.087056

Total SCF energy

Value Units
Total Energy -272.14681599182398 Eh
Nuclear Repulsion 253.71775866823819 Eh
Electronic Energy -525.86457528644041 Eh
One Electron Energy -859.53045512416486 Eh
Two Electron Energy 333.66587983772439 Eh
Potential Energy -542.99941125964256 Eh
Kinetic Energy 270.85259526781857 Eh
Virial Ratio 2.00477832129585

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.131503513 3.709575611 0.578072098
y 2.499233836 -2.128861223 0.370372612
z 1.598565029 -1.759579330 -0.161014301
μ [Debye] 1.792407082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.14681599 Eh
Dispersion correction -0.00464884 Eh
Final Single Point Energy -272.15297892 Eh
Nuclear Repulsion 253.71775867 Eh
Zero point vibrational energy 0.15481574 Eh
Total enthalpy -271.9894852 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0084948 Eh
Rotational entropy 0.01279102 Eh
Translational entropy 0.01867632 Eh
Final entropy 0.03996214 Eh
Final Gibbs free energy -272.02944734 Eh

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