GENERAL INFO

Title: /high-field_APCI Butanone_protonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495057
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H9O
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 H14 0.973061
O1 C3 1.268964
C2 H6 1.098589
C2 H7 1.095984
C2 C4 1.519969
C2 C3 1.474293
C3 C5 1.466611
C4 H10 1.087411
C4 H8 1.093049
C4 H9 1.091875
C5 H11 1.087513
C5 H13 1.097721
C5 H12 1.087800

Total SCF energy

Value Units
Total Energy -232.82880091495147 Eh
Nuclear Repulsion 187.70484409644948 Eh
Electronic Energy -420.53364521464727 Eh
One Electron Energy -676.74084882574061 Eh
Two Electron Energy 256.20720361109335 Eh
Potential Energy -464.56812900296461 Eh
Kinetic Energy 231.73932808801314 Eh
Virial Ratio 2.00470128586256

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.213219295 2.189498019 -0.023721276
y 2.882321344 -2.585764353 0.296556990
z -0.404896783 0.363321462 -0.041575321
μ [Debye] 0.763543828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -232.82880091 Eh
Dispersion correction -0.00310627 Eh
Final Single Point Energy -232.83309391 Eh
Nuclear Repulsion 187.7048441 Eh
Zero point vibrational energy 0.12594219 Eh
Total enthalpy -232.69965652 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00638291 Eh
Rotational entropy 0.01219606 Eh
Translational entropy 0.01842776 Eh
Final entropy 0.03700673 Eh
Final Gibbs free energy -232.73666325 Eh

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