GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197835 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.426008 |
| C1 | C2 | 1.424483 |
| C1 | O14 | 1.292517 |
| C2 | C3 | 1.348418 |
| C2 | H7 | 1.081183 |
| C3 | C4 | 1.445120 |
| C3 | H8 | 1.083140 |
| C4 | C5 | 1.444162 |
| C4 | C11 | 1.347386 |
| C5 | C6 | 1.349697 |
| C5 | H9 | 1.083239 |
| C6 | H10 | 1.081814 |
| C11 | H12 | 1.083501 |
| C11 | H13 | 1.083481 |
| O14 | H20 | 0.984774 |
| C15 | C18 | 1.328373 |
| C15 | H16 | 1.084403 |
| C15 | H17 | 1.084096 |
| C18 | H19 | 1.084403 |
| C18 | H21 | 1.084096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.52638097 | Eh |
| Nuclear Repulsion | 470.58354255 | Eh |
| Electronic Energy | -895.10992352 | Eh |
| One Electron Energy | -1493.21630819 | Eh |
| Two Electron Energy | 598.10638467 | Eh |
| Potential Energy | -847.13194838 | Eh |
| Kinetic Energy | 422.60556740 | Eh |
| Virial Ratio | 2.00454517 | |
| Dispersion correction | -0.006265319 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.97373 | -6.35297 | -1.37923 |
| y | -3.24210 | 2.61421 | -0.62789 |
| z | 0.00003 | -0.00003 | 0.00000 |
| μ [Debye] | 3.85192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.52638097 | Eh |
| Nuclear Repulsion | 470.58354255 | Eh |
| Zero point vibrational energy | 0.17627748 | Eh |
| Dispersion correction | -0.006265319 | Eh |
Report data
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