GENERAL INFO
| Title: | /Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197775 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H13O |
| Calculation type: | Geometry optimization Restricted |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427485 |
| C1 | C6 | 1.425646 |
| C1 | O14 | 1.289737 |
| C2 | C3 | 1.349023 |
| C2 | H7 | 1.082068 |
| C3 | C4 | 1.444778 |
| C3 | H8 | 1.083251 |
| C4 | C5 | 1.445670 |
| C4 | C11 | 1.346945 |
| C5 | C6 | 1.348021 |
| C5 | H9 | 1.083177 |
| C6 | H10 | 1.081195 |
| C11 | H13 | 1.083464 |
| C11 | H12 | 1.083456 |
| O14 | H19 | 0.991093 |
| C15 | C21 | 1.494239 |
| C15 | C17 | 1.331637 |
| C15 | H16 | 1.087604 |
| C17 | H20 | 1.085529 |
| C17 | H18 | 1.083235 |
| C21 | H23 | 1.092523 |
| C21 | H24 | 1.091442 |
| C21 | H22 | 1.090134 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.78469827 | Eh |
| Nuclear Repulsion | 549.14472109 | Eh |
| Electronic Energy | -1012.92941936 | Eh |
| One Electron Energy | -1702.67197187 | Eh |
| Two Electron Energy | 689.74255251 | Eh |
| Potential Energy | -924.96628039 | Eh |
| Kinetic Energy | 461.18158211 | Eh |
| Virial Ratio | 2.00564445 | |
| Dispersion correction | -0.007987270 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.30139 | -9.08548 | -1.78409 |
| y | 2.20312 | -1.80207 | 0.40105 |
| z | 3.65426 | -3.28820 | 0.36606 |
| μ [Debye] | 4.74017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.78469827 | Eh |
| Nuclear Repulsion | 549.14472109 | Eh |
| Dispersion correction | -0.007987270 | Eh |
Report data
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