GENERAL INFO
| Title: | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197833 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H13O |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.426823 |
| C1 | C2 | 1.425183 |
| C1 | O11 | 1.290869 |
| C2 | C3 | 1.348157 |
| C2 | H7 | 1.081178 |
| C3 | C4 | 1.445513 |
| C3 | H8 | 1.083173 |
| C4 | C5 | 1.444574 |
| C4 | C13 | 1.347040 |
| C5 | C6 | 1.349193 |
| C5 | H9 | 1.083250 |
| C6 | H10 | 1.081930 |
| O11 | H12 | 0.988994 |
| C13 | H15 | 1.083476 |
| C13 | H14 | 1.083457 |
| C16 | C20 | 1.493795 |
| C16 | C17 | 1.331846 |
| C16 | H24 | 1.087541 |
| C17 | H18 | 1.085627 |
| C17 | H19 | 1.083647 |
| C20 | H22 | 1.092934 |
| C20 | H21 | 1.091458 |
| C20 | H23 | 1.090633 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -463.85139776 | Eh |
| Nuclear Repulsion | 558.42532635 | Eh |
| Electronic Energy | -1022.27672411 | Eh |
| One Electron Energy | -1719.90588641 | Eh |
| Two Electron Energy | 697.62916231 | Eh |
| Potential Energy | -925.58962634 | Eh |
| Kinetic Energy | 461.73822858 | Eh |
| Virial Ratio | 2.00457655 | |
| Dispersion correction | -0.007960657 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.69594 | 9.43771 | 1.74177 |
| y | -4.99506 | 4.32846 | -0.66660 |
| z | -0.31973 | 0.32993 | 0.01020 |
| μ [Debye] | 4.74046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -463.85139776 | Eh |
| Nuclear Repulsion | 558.42532635 | Eh |
| Zero point vibrational energy | 0.20507594 | Eh |
| Dispersion correction | -0.007960657 | Eh |
Report data
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