GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495101
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 1.273213
O1 H20 0.969650
C2 H8 1.091911
C2 C3 1.525866
C2 H9 1.093175
C2 C4 1.552280
C3 H11 1.093194
C3 H10 1.093125
C3 C5 1.522521
C4 H13 1.092315
C4 C6 1.467709
C4 H12 1.094044
C5 H14 1.090926
C5 H15 1.090975
C5 H16 1.088783
C6 C7 1.467379
C7 H17 1.097594
C7 H19 1.087692
C7 H18 1.087188

Total SCF energy

Value Units
Total Energy -311.46344695361012 Eh
Nuclear Repulsion 313.37373275810370 Eh
Electronic Energy -624.83718158624924 Eh
One Electron Energy -1030.13272561969666 Eh
Two Electron Energy 405.29554403344747 Eh
Potential Energy -621.42978837871237 Eh
Kinetic Energy 309.96634142510220 Eh
Virial Ratio 2.00482989708374

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -6.993579824 8.518141929 1.524562105
y 2.006829821 -2.583631829 -0.576802008
z 3.442984157 -3.839142356 -0.396158200
μ [Debye] 4.263809503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46344695 Eh
Dispersion correction -0.00560016 Eh
Final Single Point Energy -311.4708937 Eh
Nuclear Repulsion 313.37373276 Eh
Zero point vibrational energy 0.1838839 Eh
Total enthalpy -311.27679502 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01164312 Eh
Rotational entropy 0.01344763 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04397845 Eh
Final Gibbs free energy -311.32077346 Eh

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