GENERAL INFO

Title: /high-field_APCI Hexanone_protonate_C4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495096
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 0.973114
O1 C6 1.268911
C2 C3 1.528335
C2 H9 1.089656
C2 H8 1.099749
C2 C4 1.529303
C3 C5 1.522648
C3 H11 1.092926
C3 H10 1.090602
C4 H12 1.092885
C4 C6 1.474213
C4 H13 1.102506
C5 H16 1.088519
C5 H15 1.093342
C5 H14 1.094788
C6 C7 1.466841
C7 H19 1.097314
C7 H18 1.086594
C7 H17 1.089098

Total SCF energy

Value Units
Total Energy -311.46396521437867 Eh
Nuclear Repulsion 328.22615156059118 Eh
Electronic Energy -639.69011846725994 Eh
One Electron Energy -1059.40814606263098 Eh
Two Electron Energy 419.71802759537104 Eh
Potential Energy -621.42721379080740 Eh
Kinetic Energy 309.96324857642867 Eh
Virial Ratio 2.00484159539830

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.484456454 4.408251589 0.923795135
y 0.951329389 -1.508396068 -0.557066679
z 2.764301545 -2.537206145 0.227095400
μ [Debye] 2.802086527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.46396521 Eh
Dispersion correction -0.00666258 Eh
Final Single Point Energy -311.47275395 Eh
Nuclear Repulsion 328.22615156 Eh
Zero point vibrational energy 0.18370321 Eh
Total enthalpy -311.2792525 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01047344 Eh
Rotational entropy 0.0132533 Eh
Translational entropy 0.0188877 Eh
Final entropy 0.04261444 Eh
Final Gibbs free energy -311.32186695 Eh

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