GENERAL INFO
| Title: | /Benzylium/DFT pOiPr_Benzylium_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197811 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H11O |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.428940 |
| C1 | C6 | 1.426993 |
| C1 | O14 | 1.289238 |
| C2 | C3 | 1.346605 |
| C2 | H7 | 1.081187 |
| C3 | C4 | 1.445398 |
| C3 | H8 | 1.083072 |
| C4 | C5 | 1.442984 |
| C4 | C11 | 1.347320 |
| C5 | C6 | 1.351455 |
| C5 | H9 | 1.083367 |
| C6 | H10 | 1.079434 |
| C11 | H12 | 1.083505 |
| C11 | H13 | 1.083443 |
| O14 | C15 | 1.459282 |
| C15 | C18 | 1.504411 |
| C15 | H16 | 1.090948 |
| C15 | H17 | 1.090892 |
| C18 | H21 | 1.089693 |
| C18 | H20 | 1.088797 |
| C18 | H19 | 1.088794 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.55234150 | Eh |
| Nuclear Repulsion | 491.86060455 | Eh |
| Electronic Energy | -916.41294605 | Eh |
| One Electron Energy | -1535.59762006 | Eh |
| Two Electron Energy | 619.18467401 | Eh |
| Potential Energy | -847.16159084 | Eh |
| Kinetic Energy | 422.60924934 | Eh |
| Virial Ratio | 2.00459785 | |
| Dispersion correction | -0.005822186 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.55807 | -6.74165 | -1.18358 |
| y | -2.02565 | 1.48410 | -0.54155 |
| z | 0.22012 | -0.18043 | 0.03969 |
| μ [Debye] | 3.30992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.5523415 | Eh |
| Nuclear Repulsion | 491.86060455 | Eh |
| Zero point vibrational energy | 0.18018411 | Eh |
| Dispersion correction | -0.005822186 | Eh |
Report data
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