GENERAL INFO

Title: /high-field_APCI Butanone_protonate_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495058
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H9O
Calculation type: Geometry optimization
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 H14 0.970521
O1 C3 1.273081
C2 H7 1.098476
C2 H6 1.098572
C2 C4 1.521112
C2 C3 1.480504
C3 C5 1.460637
C4 H10 1.087595
C4 H9 1.089102
C4 H8 1.089098
C5 H12 1.094577
C5 H11 1.094560
C5 H13 1.085263

Total SCF energy

Value Units
Total Energy -232.82511846460605 Eh
Nuclear Repulsion 187.24428456698857 Eh
Electronic Energy -420.06940289199849 Eh
One Electron Energy -675.90861740690389 Eh
Two Electron Energy 255.83921451490536 Eh
Potential Energy -464.57242313722463 Eh
Kinetic Energy 231.74730467261858 Eh
Virial Ratio 2.00465081478945

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.284540353 3.160311209 -0.124229144
y 4.055753076 -4.500810588 -0.445057511
z -0.136185432 0.152609214 0.016423782
μ [Debye] 1.175231329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -232.82511846 Eh
Dispersion correction -0.00322511 Eh
Final Single Point Energy -232.82965241 Eh
Nuclear Repulsion 187.24428457 Eh
Zero point vibrational energy 0.12581156 Eh
Total enthalpy -232.69713766 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00474404 Eh
Rotational entropy 0.01223942 Eh
Translational entropy 0.01842776 Eh
Final entropy 0.03541122 Eh
Final Gibbs free energy -232.73254888 Eh

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