GENERAL INFO

Title: /high-field_APCI Pentanone_protonate_C8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495067
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 1.272058
O1 H17 0.969858
C2 C3 1.551434
C2 H9 1.089328
C2 H10 1.091086
C2 C4 1.521202
C3 C5 1.470518
C3 H7 1.093933
C3 H8 1.092375
C4 H11 1.091417
C4 H12 1.093436
C4 H13 1.088401
C5 C6 1.466933
C6 H15 1.087469
C6 H14 1.087412
C6 H16 1.097779

Total SCF energy

Value Units
Total Energy -272.14481533268400 Eh
Nuclear Repulsion 255.07778934887918 Eh
Electronic Energy -527.22260412815854 Eh
One Electron Energy -862.29244538668570 Eh
Two Electron Energy 335.06984125852716 Eh
Potential Energy -543.00502756105516 Eh
Kinetic Energy 270.86021222837115 Eh
Virial Ratio 2.00474267923570

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.038819662 4.565138580 0.526318918
y 1.866384715 -1.690435177 0.175949538
z -2.579407890 3.016826253 0.437418363
μ [Debye] 1.796072432

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.14481533 Eh
Dispersion correction -0.0049895 Eh
Final Single Point Energy -272.1515066 Eh
Nuclear Repulsion 255.07778935 Eh
Zero point vibrational energy 0.15525585 Eh
Total enthalpy -271.9874955 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00876853 Eh
Rotational entropy 0.01279606 Eh
Translational entropy 0.01867632 Eh
Final entropy 0.04024091 Eh
Final Gibbs free energy -272.02773641 Eh

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