GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197836 |
| 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 | 1.426083 |
| C1 | C2 | 1.424500 |
| C1 | O11 | 1.292552 |
| C2 | C3 | 1.348425 |
| C2 | H7 | 1.081215 |
| C3 | C4 | 1.445233 |
| C3 | H8 | 1.083182 |
| C4 | C5 | 1.444311 |
| C4 | C13 | 1.347321 |
| C5 | C6 | 1.349669 |
| C5 | H9 | 1.083277 |
| C6 | H10 | 1.081846 |
| O11 | H12 | 0.984760 |
| C13 | H15 | 1.083522 |
| C13 | H14 | 1.083508 |
| C16 | C19 | 1.328384 |
| C16 | H17 | 1.084446 |
| C16 | H18 | 1.084137 |
| C19 | H21 | 1.084447 |
| C19 | H20 | 1.084137 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.52634638 | Eh |
| Nuclear Repulsion | 470.98884040 | Eh |
| Electronic Energy | -895.51518679 | Eh |
| One Electron Energy | -1494.01512424 | Eh |
| Two Electron Energy | 598.49993745 | Eh |
| Potential Energy | -847.15205808 | Eh |
| Kinetic Energy | 422.62571170 | Eh |
| Virial Ratio | 2.00449721 | |
| Dispersion correction | -0.006266208 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.97213 | -6.35145 | -1.37932 |
| y | -3.24208 | 2.61490 | -0.62718 |
| z | 0.00001 | -0.00001 | 0.00000 |
| μ [Debye] | 3.85138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.52634638 | Eh |
| Nuclear Repulsion | 470.9888404 | Eh |
| Zero point vibrational energy | 0.17627408 | Eh |
| Dispersion correction | -0.006266208 | Eh |
Report data
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