GENERAL INFO
| Title: | /Proton_Transfer_Transition_States/DFT 4-isopropoxybenzylium_Ei_TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197781 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H13O |
| Calculation type: | Geometry optimization TS |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.455528 |
| C1 | C6 | 1.455453 |
| C1 | O14 | 1.241522 |
| C2 | C3 | 1.339785 |
| C2 | H7 | 1.082059 |
| C3 | C4 | 1.453782 |
| C3 | H8 | 1.083692 |
| C4 | C5 | 1.453804 |
| C4 | C11 | 1.340095 |
| C5 | C6 | 1.339766 |
| C5 | H9 | 1.083697 |
| C6 | H10 | 1.081979 |
| C11 | H12 | 1.082919 |
| C11 | H13 | 1.082905 |
| C15 | C21 | 1.454549 |
| C15 | C17 | 1.401486 |
| C15 | H16 | 1.087473 |
| C17 | H20 | 1.167579 |
| C17 | H19 | 1.085367 |
| C17 | H18 | 1.085341 |
| C21 | H24 | 1.101937 |
| C21 | H23 | 1.089609 |
| C21 | H22 | 1.086768 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.81761230 | Eh |
| Nuclear Repulsion | 549.30260906 | Eh |
| Electronic Energy | -1013.12022136 | Eh |
| One Electron Energy | -1703.36913183 | Eh |
| Two Electron Energy | 690.24891047 | Eh |
| Potential Energy | -925.50388004 | Eh |
| Kinetic Energy | 461.68626774 | Eh |
| Virial Ratio | 2.00461643 | |
| Dispersion correction | -0.007071388 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.37019 | 7.17665 | -2.19354 |
| y | 0.28335 | -0.11982 | 0.16353 |
| z | -1.79688 | 1.06781 | -0.72907 |
| μ [Debye] | 5.89012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.8176123 | Eh |
| Nuclear Repulsion | 549.30260906 | Eh |
| Zero point vibrational energy | 0.20057584 | Eh |
| Dispersion correction | -0.007071388 | Eh |
Report data
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