GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495100
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C6H13O
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 C6 1.272509
O1 H20 0.969990
C2 H8 1.091067
C2 H9 1.090550
C2 C3 1.526452
C2 C4 1.555963
C3 H10 1.096427
C3 H11 1.090769
C3 C5 1.524130
C4 H12 1.091062
C4 C6 1.468936
C4 H13 1.092095
C5 H16 1.094142
C5 H14 1.088488
C5 H15 1.090857
C6 C7 1.467236
C7 H19 1.087432
C7 H17 1.087290
C7 H18 1.097742

Total SCF energy

Value Units
Total Energy -311.46205740402803 Eh
Nuclear Repulsion 328.47058971727796 Eh
Electronic Energy -639.93264752166590 Eh
One Electron Energy -1059.89904727818998 Eh
Two Electron Energy 419.96639975652408 Eh
Potential Energy -621.43045567559295 Eh
Kinetic Energy 309.96839827156492 Eh
Virial Ratio 2.00481874649413

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.877827145 5.879095728 1.001268583
y -1.917777758 1.810901884 -0.106875875
z -0.161281800 0.620261249 0.458979448
μ [Debye] 2.812822346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.4620574 Eh
Dispersion correction -0.00672952 Eh
Final Single Point Energy -311.47093489 Eh
Nuclear Repulsion 328.47058972 Eh
Zero point vibrational energy 0.18400726 Eh
Total enthalpy -311.27686363 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01125126 Eh
Rotational entropy 0.01326468 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04340364 Eh
Final Gibbs free energy -311.32026727 Eh

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