GENERAL INFO

Title: /high-field_APCI Pentanone_protonate_C10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495087
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 1.272412
O1 H17 0.969883
C2 H10 1.092064
C2 H9 1.090956
C2 C4 1.521809
C2 C3 1.548455
C3 H7 1.096431
C3 C5 1.470184
C3 H8 1.092602
C4 H12 1.090395
C4 H13 1.090360
C4 H11 1.088510
C5 C6 1.466514
C6 H15 1.087083
C6 H16 1.088062
C6 H14 1.097760

Total SCF energy

Value Units
Total Energy -272.14463010280809 Eh
Nuclear Repulsion 248.18449383486490 Eh
Electronic Energy -520.32912449642436 Eh
One Electron Energy -848.69240936379799 Eh
Two Electron Energy 328.36328486737369 Eh
Potential Energy -543.00086554466361 Eh
Kinetic Energy 270.85623544185552 Eh
Virial Ratio 2.00475674727905

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -5.380648981 6.087550815 0.706901834
y 2.703336335 -3.133186821 -0.429850486
z 2.433493084 -2.561233174 -0.127740089
μ [Debye] 2.127834392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.1446301 Eh
Dispersion correction -0.00443192 Eh
Final Single Point Energy -272.15100333 Eh
Nuclear Repulsion 248.18449383 Eh
Zero point vibrational energy 0.15512864 Eh
Total enthalpy -271.9870018 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00913763 Eh
Rotational entropy 0.01289171 Eh
Translational entropy 0.01867632 Eh
Final entropy 0.04070566 Eh
Final Gibbs free energy -272.02770746 Eh

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