GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197834 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H13O |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.426634 |
| C1 | C2 | 1.425695 |
| C1 | O11 | 1.290634 |
| C2 | C3 | 1.347946 |
| C2 | H7 | 1.081118 |
| C3 | C4 | 1.445344 |
| C3 | H8 | 1.083132 |
| C4 | C5 | 1.444371 |
| C4 | C13 | 1.347033 |
| C5 | C6 | 1.349434 |
| C5 | H9 | 1.083224 |
| C6 | H10 | 1.081507 |
| O11 | H12 | 0.989642 |
| C13 | H15 | 1.083463 |
| C13 | H14 | 1.083427 |
| C16 | C19 | 1.332464 |
| C16 | H17 | 1.085981 |
| C16 | H18 | 1.083997 |
| C19 | C21 | 1.491992 |
| C19 | H20 | 1.087301 |
| C21 | H23 | 1.091988 |
| C21 | H22 | 1.091679 |
| C21 | H24 | 1.089552 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.85176183 | Eh |
| Nuclear Repulsion | 550.10144325 | Eh |
| Electronic Energy | -1013.95320508 | Eh |
| One Electron Energy | -1703.44787479 | Eh |
| Two Electron Energy | 689.49466971 | Eh |
| Potential Energy | -925.58802545 | Eh |
| Kinetic Energy | 461.73626362 | Eh |
| Virial Ratio | 2.00458162 | |
| Dispersion correction | -0.007410173 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01854 | -10.98166 | -1.96313 |
| y | -2.07821 | 1.70563 | -0.37258 |
| z | 1.18171 | -1.13679 | 0.04493 |
| μ [Debye] | 5.08023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.85176183 | Eh |
| Nuclear Repulsion | 550.10144325 | Eh |
| Zero point vibrational energy | 0.20497543 | Eh |
| Dispersion correction | -0.007410173 | Eh |
Report data
This HTML file
