GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495102
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 1.274086
O1 H20 0.969747
C2 H8 1.091541
C2 H9 1.093283
C2 C3 1.527907
C2 C4 1.559904
C3 H10 1.092781
C3 H11 1.091443
C3 C5 1.522149
C4 H12 1.090003
C4 C6 1.465412
C4 H13 1.091965
C5 H15 1.092050
C5 H16 1.091935
C5 H14 1.088688
C6 C7 1.464830
C7 H19 1.089619
C7 H18 1.086283
C7 H17 1.097752

Total SCF energy

Value Units
Total Energy -311.46019910482073 Eh
Nuclear Repulsion 320.74671869543306 Eh
Electronic Energy -632.20691776429885 Eh
One Electron Energy -1044.69421359856187 Eh
Two Electron Energy 412.48729583426308 Eh
Potential Energy -621.43379157295840 Eh
Kinetic Energy 309.97359246813767 Eh
Virial Ratio 2.00479591382236

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -5.619317567 6.954066957 1.334749390
y 2.650491050 -3.013658748 -0.363167698
z 2.387891445 -2.363933199 0.023958246
μ [Debye] 3.516530185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.4601991 Eh
Dispersion correction -0.00590405 Eh
Final Single Point Energy -311.47104088 Eh
Nuclear Repulsion 320.7467187 Eh
Zero point vibrational energy 0.18404271 Eh
Total enthalpy -311.27692041 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01121995 Eh
Rotational entropy 0.01338613 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04349378 Eh
Final Gibbs free energy -311.3204142 Eh

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