GENERAL INFO
| Title: | /Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197774 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C11H15O |
| Calculation type: | Geometry optimization Restricted |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.464261 |
| C1 | C2 | 1.463546 |
| C1 | O14 | 1.230650 |
| C2 | C3 | 1.337448 |
| C2 | H7 | 1.081990 |
| C3 | C4 | 1.456568 |
| C3 | H8 | 1.083850 |
| C4 | C5 | 1.456282 |
| C4 | C11 | 1.338569 |
| C5 | C6 | 1.337736 |
| C5 | H9 | 1.083937 |
| C6 | H10 | 1.082697 |
| C11 | H13 | 1.082818 |
| C11 | H12 | 1.082789 |
| C15 | C24 | 1.462375 |
| C15 | C16 | 1.461942 |
| C15 | C20 | 1.437554 |
| C16 | H17 | 1.102698 |
| C16 | H18 | 1.088479 |
| C16 | H19 | 1.088348 |
| C20 | H21 | 1.136947 |
| C20 | H23 | 1.088362 |
| C20 | H22 | 1.087718 |
| C24 | H25 | 1.102373 |
| C24 | H26 | 1.090120 |
| C24 | H27 | 1.086287 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -503.19198901 | Eh |
| Nuclear Repulsion | 694.43216702 | Eh |
| Electronic Energy | -1197.62415603 | Eh |
| One Electron Energy | -2042.71866192 | Eh |
| Two Electron Energy | 845.09450589 | Eh |
| Potential Energy | -1004.05779626 | Eh |
| Kinetic Energy | 500.86580725 | Eh |
| Virial Ratio | 2.00464432 | |
| Dispersion correction | -0.007685084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.57746 | -11.78539 | 3.79207 |
| y | -1.92399 | 1.36074 | -0.56325 |
| z | 0.76970 | -0.50873 | 0.26097 |
| μ [Debye] | 9.76698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -503.19198901 | Eh |
| Nuclear Repulsion | 694.43216702 | Eh |
| Dispersion correction | -0.007685084 | Eh |
Report data
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