GENERAL INFO

Title: /high-field_APCI Acetone_protonate_dimer_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495056
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C6H13O2
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 H11 1.198511
O1 C2 1.239962
C2 C4 1.485916
C2 C3 1.481609
C3 H7 1.089898
C3 H6 1.094361
C3 H5 1.085867
C4 H9 1.094089
C4 H10 1.086607
C4 H8 1.089645
H11 O12 1.203925
O12 C13 1.239626
C13 C15 1.486131
C13 C14 1.481831
C14 H17 1.094338
C14 H18 1.089901
C14 H16 1.085871
C15 H20 1.094056
C15 H21 1.089654
C15 H19 1.086617

Total SCF energy

Value Units
Total Energy -386.73370505489117 Eh
Nuclear Repulsion 379.05587356442095 Eh
Electronic Energy -765.78958420877962 Eh
One Electron Energy -1264.28730235682337 Eh
Two Electron Energy 498.49771814804370 Eh
Potential Energy -771.70837489042879 Eh
Kinetic Energy 384.97466983553755 Eh
Virial Ratio 2.00456922326891

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.005346618 -0.017939520 -0.012592902
y -0.009143568 0.007752898 -0.001390671
z 0.110534467 -0.083846002 0.026688465
μ [Debye] 0.075092357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -386.73370505 Eh
Dispersion correction -0.00572343 Eh
Final Single Point Energy -386.74126391 Eh
Nuclear Repulsion 379.05587356 Eh
Zero point vibrational energy 0.1790104 Eh
Total enthalpy -386.54992843 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01585621 Eh
Rotational entropy 0.01393878 Eh
Translational entropy 0.01909563 Eh
Final entropy 0.04889062 Eh
Final Gibbs free energy -386.59881905 Eh

Report data Creative Commons License
This HTML file Creative Commons License