GENERAL INFO
| Title: | /Benzylium/DFT pOEt_Benzylium_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197815 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.429466 |
| C1 | C6 | 1.427996 |
| C1 | O14 | 1.289040 |
| C2 | C3 | 1.346409 |
| C2 | H7 | 1.081207 |
| C3 | C4 | 1.445349 |
| C3 | H8 | 1.083102 |
| C4 | C5 | 1.443319 |
| C4 | C11 | 1.347038 |
| C5 | C6 | 1.350897 |
| C5 | H9 | 1.083378 |
| C6 | H10 | 1.079277 |
| C11 | H12 | 1.083503 |
| C11 | H13 | 1.083444 |
| O14 | C15 | 1.457845 |
| C15 | C18 | 1.509281 |
| C15 | H16 | 1.089820 |
| C15 | H17 | 1.086408 |
| C18 | H20 | 1.090385 |
| C18 | H19 | 1.089848 |
| C18 | H21 | 1.088925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.55092588 | Eh |
| Nuclear Repulsion | 497.58855536 | Eh |
| Electronic Energy | -922.13948124 | Eh |
| One Electron Energy | -1546.95181181 | Eh |
| Two Electron Energy | 624.81233057 | Eh |
| Potential Energy | -847.17799588 | Eh |
| Kinetic Energy | 422.62707000 | Eh |
| Virial Ratio | 2.00455214 | |
| Dispersion correction | -0.006260299 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.48280 | 5.44514 | 0.96235 |
| y | -3.60180 | 3.04828 | -0.55352 |
| z | 1.35024 | -1.40568 | -0.05545 |
| μ [Debye] | 2.82536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.55092588 | Eh |
| Final Single Point Energy | -424.55720318 | |
| Nuclear Repulsion | 497.58855536 | Eh |
| Zero point vibrational energy | 0.1805462 | Eh |
| Dispersion correction | -0.006260299 | Eh |
Report data
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