GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495097
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 1.273839
O1 H20 0.969687
C2 H9 1.092302
C2 H8 1.093092
C2 C3 1.526392
C2 C4 1.558171
C3 C5 1.522553
C3 H11 1.093022
C3 H10 1.092858
C4 H12 1.092514
C4 C6 1.466253
C4 H13 1.090178
C5 H15 1.088817
C5 H14 1.090887
C5 H16 1.090942
C6 C7 1.465042
C7 H18 1.089131
C7 H19 1.086449
C7 H17 1.097945

Total SCF energy

Value Units
Total Energy -311.46442646610706 Eh
Nuclear Repulsion 315.22822916487803 Eh
Electronic Energy -626.69265650128614 Eh
One Electron Energy -1033.75731135357478 Eh
Two Electron Energy 407.06465485228858 Eh
Potential Energy -621.43731872617434 Eh
Kinetic Energy 309.97289226006728 Eh
Virial Ratio 2.00481182143111

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -6.749677141 8.389707867 1.640030726
y 0.661631673 -0.492957439 0.168674234
z 3.239049840 -3.470067453 -0.231017613
μ [Debye] 4.231556207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46442647 Eh
Dispersion correction -0.00560445 Eh
Final Single Point Energy -311.47140592 Eh
Nuclear Repulsion 315.22822916 Eh
Zero point vibrational energy 0.18397551 Eh
Total enthalpy -311.27726757 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01140134 Eh
Rotational entropy 0.01344645 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04373549 Eh
Final Gibbs free energy -311.32100306 Eh

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