GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495094
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 H20 0.973165
O1 C6 1.268877
C2 C3 1.528297
C2 H9 1.089660
C2 H8 1.099759
C2 C4 1.529361
C3 C5 1.522661
C3 H11 1.092917
C3 H10 1.090606
C4 H12 1.092855
C4 C6 1.474258
C4 H13 1.102499
C5 H16 1.088525
C5 H15 1.093334
C5 H14 1.094784
C6 C7 1.466823
C7 H19 1.097297
C7 H18 1.086587
C7 H17 1.089121

Total SCF energy

Value Units
Total Energy -311.46212326272354 Eh
Nuclear Repulsion 332.02268710592023 Eh
Electronic Energy -643.48481248030225 Eh
One Electron Energy -1067.01921220063332 Eh
Two Electron Energy 423.53439972033112 Eh
Potential Energy -621.42818637223706 Eh
Kinetic Energy 309.96606310951353 Eh
Virial Ratio 2.00482652887288

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.533538786 4.477279615 0.943740829
y 0.467463972 -1.011952323 -0.544488351
z 2.823634503 -2.656484524 0.167149979
μ [Debye] 2.801810263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46212326 Eh
Dispersion correction -0.00666348 Eh
Final Single Point Energy -311.47274953 Eh
Nuclear Repulsion 332.02268711 Eh
Zero point vibrational energy 0.18374341 Eh
Total enthalpy -311.27921835 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0104474 Eh
Rotational entropy 0.013253 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04258811 Eh
Final Gibbs free energy -311.32180645 Eh

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