GENERAL INFO

Title: /high-field_APCI Pentanone_protonate_C6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495066
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 1.273222
O1 H17 0.969780
C2 C3 1.558743
C2 H9 1.092052
C2 H10 1.091313
C2 C4 1.522051
C3 C5 1.467700
C3 H8 1.090275
C3 H7 1.092585
C4 H12 1.090032
C4 H11 1.090153
C4 H13 1.088724
C5 C6 1.464697
C6 H14 1.098032
C6 H16 1.089323
C6 H15 1.086419

Total SCF energy

Value Units
Total Energy -272.14576351956970 Eh
Nuclear Repulsion 249.32357266870710 Eh
Electronic Energy -521.46934034728793 Eh
One Electron Energy -850.90519446547853 Eh
Two Electron Energy 329.43585411819055 Eh
Potential Energy -543.00735607110300 Eh
Kinetic Energy 270.86159255153331 Eh
Virial Ratio 2.00474105965316

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.829512898 5.525746317 0.696233419
y 3.007778869 -3.013220585 -0.005441716
z 2.083507820 -2.501693103 -0.418185283
μ [Debye] 2.064418099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -272.14576352 Eh
Dispersion correction -0.00446482 Eh
Final Single Point Energy -272.15140405 Eh
Nuclear Repulsion 249.32357267 Eh
Zero point vibrational energy 0.15528214 Eh
Total enthalpy -271.98729602 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00888424 Eh
Rotational entropy 0.01288385 Eh
Translational entropy 0.01867632 Eh
Final entropy 0.04044441 Eh
Final Gibbs free energy -272.02774043 Eh

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