GENERAL INFO
| Title: | /Benzylium/DFT pOtBu_Benzylium_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197810 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C11H15O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.435471 |
| C1 | C6 | 1.431979 |
| C1 | O14 | 1.282574 |
| C2 | C3 | 1.344673 |
| C2 | H7 | 1.081194 |
| C3 | C4 | 1.445906 |
| C3 | H8 | 1.083178 |
| C4 | C5 | 1.443880 |
| C4 | C11 | 1.345798 |
| C5 | C6 | 1.349680 |
| C5 | H9 | 1.083481 |
| C6 | H10 | 1.076277 |
| C11 | H12 | 1.083446 |
| C11 | H13 | 1.083381 |
| O14 | C15 | 1.503987 |
| C15 | C24 | 1.519324 |
| C15 | C20 | 1.519287 |
| C15 | C16 | 1.518855 |
| C16 | H17 | 1.089362 |
| C16 | H18 | 1.089241 |
| C16 | H19 | 1.089239 |
| C20 | H23 | 1.089758 |
| C20 | H21 | 1.089756 |
| C20 | H22 | 1.087875 |
| C24 | H25 | 1.089760 |
| C24 | H26 | 1.089759 |
| C24 | H27 | 1.087823 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -503.19246378 | Eh |
| Nuclear Repulsion | 692.51072484 | Eh |
| Electronic Energy | -1195.70318862 | Eh |
| One Electron Energy | -2038.94583963 | Eh |
| Two Electron Energy | 843.24265101 | Eh |
| Potential Energy | -1004.02713549 | Eh |
| Kinetic Energy | 500.83467171 | Eh |
| Virial Ratio | 2.00470773 | |
| Dispersion correction | -0.010274464 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.96781 | -11.49784 | -1.53003 |
| y | -3.40022 | 2.95346 | -0.44676 |
| z | 0.00511 | -0.00351 | 0.00160 |
| μ [Debye] | 4.05144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -503.19246378 | Eh |
| Final Single Point Energy | -503.20274997 | |
| Nuclear Repulsion | 692.51072484 | Eh |
| Zero point vibrational energy | 0.23573496 | Eh |
| Dispersion correction | -0.010274464 | Eh |
Report data
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