GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197831 |
| 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 | 1.426886 |
| C1 | C2 | 1.425376 |
| C1 | O11 | 1.290904 |
| C2 | C3 | 1.348104 |
| C2 | H7 | 1.081163 |
| C3 | C4 | 1.445542 |
| C3 | H8 | 1.083160 |
| C4 | C5 | 1.444598 |
| C4 | C13 | 1.347014 |
| C5 | C6 | 1.349257 |
| C5 | H9 | 1.083248 |
| C6 | H10 | 1.081711 |
| O11 | H12 | 0.989519 |
| C13 | H15 | 1.083464 |
| C13 | H14 | 1.083455 |
| C16 | C19 | 1.332395 |
| C16 | H17 | 1.085281 |
| C16 | H18 | 1.083837 |
| C19 | C20 | 1.493396 |
| C19 | H24 | 1.088140 |
| C20 | H23 | 1.092078 |
| C20 | H21 | 1.091660 |
| C20 | H22 | 1.089423 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.85168624 | Eh |
| Nuclear Repulsion | 552.39304234 | Eh |
| Electronic Energy | -1016.24472858 | Eh |
| One Electron Energy | -1707.97612922 | Eh |
| Two Electron Energy | 691.73140063 | Eh |
| Potential Energy | -925.58890605 | Eh |
| Kinetic Energy | 461.73721981 | Eh |
| Virial Ratio | 2.00457937 | |
| Dispersion correction | -0.007568932 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.88288 | 10.82854 | 1.94566 |
| y | -2.16642 | 1.65957 | -0.50685 |
| z | -1.20458 | 0.98363 | -0.22095 |
| μ [Debye] | 5.14129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.85168624 | Eh |
| Nuclear Repulsion | 552.39304234 | Eh |
| Zero point vibrational energy | 0.20473577 | Eh |
| Dispersion correction | -0.007568932 | Eh |
Report data
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