GENERAL INFO
| Title: | /Proton_Transfer_Transition_States/DFT 4-ethoxybenzylium_Intramolecular_Elimination_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197782 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.450499 |
| C1 | C6 | 1.450260 |
| C1 | O14 | 1.248577 |
| C2 | C3 | 1.341090 |
| C2 | H7 | 1.081715 |
| C3 | C4 | 1.452172 |
| C3 | H8 | 1.083570 |
| C4 | C5 | 1.452070 |
| C4 | C11 | 1.341145 |
| C5 | C6 | 1.341249 |
| C5 | H9 | 1.083576 |
| C6 | H10 | 1.081816 |
| C11 | H12 | 1.082971 |
| C11 | H13 | 1.082960 |
| C15 | C18 | 1.385124 |
| C15 | H17 | 1.083416 |
| C15 | H16 | 1.083390 |
| C18 | H20 | 1.194934 |
| C18 | H21 | 1.084064 |
| C18 | H19 | 1.083956 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.47609786 | Eh |
| Nuclear Repulsion | 470.26378185 | Eh |
| Electronic Energy | -894.73987971 | Eh |
| One Electron Energy | -1494.07077756 | Eh |
| Two Electron Energy | 599.33089785 | Eh |
| Potential Energy | -847.03596698 | Eh |
| Kinetic Energy | 422.55986912 | Eh |
| Virial Ratio | 2.00453481 | |
| Dispersion correction | -0.005802536 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.76837 | -3.74565 | 2.02272 |
| y | -0.00236 | -0.35937 | -0.36173 |
| z | 0.02713 | -0.01091 | 0.01622 |
| μ [Debye] | 5.22307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.47609786 | Eh |
| Nuclear Repulsion | 470.26378185 | Eh |
| Zero point vibrational energy | 0.17250668 | Eh |
| Dispersion correction | -0.005802536 | Eh |
Report data
This HTML file
