GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495098
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 1.269386
O1 H20 0.973497
C2 C3 1.528886
C2 H9 1.097662
C2 H8 1.095987
C2 C4 1.523103
C3 H10 1.093156
C3 C5 1.521548
C3 H11 1.093091
C4 H13 1.099743
C4 C6 1.472418
C4 H12 1.096695
C5 H14 1.088575
C5 H15 1.091095
C5 H16 1.091175
C6 C7 1.467065
C7 H19 1.087520
C7 H17 1.087731
C7 H18 1.097518

Total SCF energy

Value Units
Total Energy -311.46659668049006 Eh
Nuclear Repulsion 313.85072980746509 Eh
Electronic Energy -625.31732602744887 Eh
One Electron Energy -1030.95918583244134 Eh
Two Electron Energy 405.64185980499241 Eh
Potential Energy -621.42541909603017 Eh
Kinetic Energy 309.95882241554011 Eh
Virial Ratio 2.00486443409870

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -6.028766948 7.619643625 1.590876677
y 0.535506514 -0.851895494 -0.316388980
z 2.548364780 -2.290023506 0.258341274
μ [Debye] 4.174844836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46659668 Eh
Dispersion correction -0.00538857 Eh
Final Single Point Energy -311.47350864 Eh
Nuclear Repulsion 313.85072981 Eh
Zero point vibrational energy 0.18340745 Eh
Total enthalpy -311.27993902 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0113747 Eh
Rotational entropy 0.01339304 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04365544 Eh
Final Gibbs free energy -311.32359446 Eh

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