GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495099
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 0.973367
O1 C6 1.269117
C2 C3 1.529568
C2 H8 1.099669
C2 H9 1.090489
C2 C4 1.525084
C3 H11 1.096576
C3 C5 1.522414
C3 H10 1.092921
C4 H12 1.094183
C4 C6 1.474539
C4 H13 1.101272
C5 H16 1.088540
C5 H14 1.091452
C5 H15 1.090526
C6 C7 1.466066
C7 H19 1.087078
C7 H17 1.097767
C7 H18 1.088393

Total SCF energy

Value Units
Total Energy -311.46325910173312 Eh
Nuclear Repulsion 321.74493555301837 Eh
Electronic Energy -633.20819465903128 Eh
One Electron Energy -1046.65695974785331 Eh
Two Electron Energy 413.44876508882203 Eh
Potential Energy -621.43402748457675 Eh
Kinetic Energy 309.97076838284363 Eh
Virial Ratio 2.00481494021735

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -4.995565571 6.333410522 1.337844950
y -0.371907145 -0.227972452 -0.599879598
z 2.097105538 -1.851958028 0.245147510
μ [Debye] 3.778467961

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.4632591 Eh
Dispersion correction -0.0058835 Eh
Final Single Point Energy -311.4730821 Eh
Nuclear Repulsion 321.74493555 Eh
Zero point vibrational energy 0.18350142 Eh
Total enthalpy -311.27956985 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01094734 Eh
Rotational entropy 0.0133406 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04317564 Eh
Final Gibbs free energy -311.32274549 Eh

Report data Creative Commons License
This HTML file Creative Commons License