GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isoproylene_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197830 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H13O |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.426435 |
| C1 | C2 | 1.425075 |
| C1 | O14 | 1.290928 |
| C2 | C3 | 1.348206 |
| C2 | H7 | 1.081177 |
| C3 | C4 | 1.445481 |
| C3 | H8 | 1.083165 |
| C4 | C5 | 1.444508 |
| C4 | C11 | 1.347132 |
| C5 | C6 | 1.349192 |
| C5 | H9 | 1.083232 |
| C6 | H10 | 1.081533 |
| C11 | H12 | 1.083471 |
| C11 | H13 | 1.083468 |
| O14 | H20 | 0.987729 |
| C15 | C21 | 1.494899 |
| C15 | C17 | 1.331305 |
| C15 | H16 | 1.088545 |
| C17 | H18 | 1.085501 |
| C17 | H19 | 1.083207 |
| C21 | H23 | 1.093245 |
| C21 | H24 | 1.091863 |
| C21 | H22 | 1.089498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.85047846 | Eh |
| Nuclear Repulsion | 554.81675396 | Eh |
| Electronic Energy | -1018.66723242 | Eh |
| One Electron Energy | -1712.72818072 | Eh |
| Two Electron Energy | 694.06094830 | Eh |
| Potential Energy | -925.56381230 | Eh |
| Kinetic Energy | 461.71333384 | Eh |
| Virial Ratio | 2.00462873 | |
| Dispersion correction | -0.007741534 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.32252 | 9.26216 | 1.93964 |
| y | -5.40895 | 5.02180 | -0.38715 |
| z | -1.70048 | 1.68241 | -0.01807 |
| μ [Debye] | 5.02763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.85047846 | Eh |
| Nuclear Repulsion | 554.81675396 | Eh |
| Zero point vibrational energy | 0.20503179 | Eh |
| Dispersion correction | -0.007741534 | Eh |
Report data
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