GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495095
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 1.266970
O1 H20 0.977955
C2 H9 1.089370
C2 C3 1.529310
C2 H8 1.096183
C2 C4 1.536717
C3 H11 1.092529
C3 H10 1.090384
C3 C5 1.524081
C4 H12 1.101845
C4 H13 1.092820
C4 C6 1.475388
C5 H15 1.088653
C5 H14 1.099311
C5 H16 1.094379
C6 C7 1.468143
C7 H17 1.086471
C7 H19 1.097070
C7 H18 1.089328

Total SCF energy

Value Units
Total Energy -311.46434716030558 Eh
Nuclear Repulsion 327.10762701407873 Eh
Electronic Energy -638.57197488685631 Eh
One Electron Energy -1057.17364915705593 Eh
Two Electron Energy 418.60167427019962 Eh
Potential Energy -621.42825952173939 Eh
Kinetic Energy 309.96391236143381 Eh
Virial Ratio 2.00484067576590

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.447952700 4.375208274 0.927255575
y -0.510244524 0.098389984 -0.411854540
z 1.618964612 -1.260127480 0.358837132
μ [Debye] 2.735464952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46434716 Eh
Dispersion correction -0.00633126 Eh
Final Single Point Energy -311.47227431 Eh
Nuclear Repulsion 327.10762701 Eh
Zero point vibrational energy 0.18373695 Eh
Total enthalpy -311.27876108 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01042894 Eh
Rotational entropy 0.01326357 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04258021 Eh
Final Gibbs free energy -311.32134129 Eh

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