GENERAL INFO
| Title: | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-orcasp base_reactants_6omenaphbpin |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5220 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C17H21BO3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C5 | 1.107648 |
| H2 | C4 | 1.108571 |
| H3 | C4 | 1.107706 |
| C4 | H8 | 1.105239 |
| C4 | C11 | 1.525685 |
| C5 | H6 | 1.107372 |
| C5 | C10 | 1.533514 |
| C5 | H7 | 1.107545 |
| H9 | C12 | 1.105232 |
| C10 | C12 | 1.525620 |
| C10 | O18 | 1.455135 |
| C10 | C11 | 1.583176 |
| C11 | O14 | 1.454728 |
| C11 | C17 | 1.533565 |
| C12 | H19 | 1.107697 |
| C12 | H13 | 1.108563 |
| O14 | B16 | 1.381335 |
| H15 | C17 | 1.107368 |
| B16 | O18 | 1.381134 |
| B16 | C22 | 1.554147 |
| C17 | H20 | 1.107654 |
| C17 | H21 | 1.107544 |
| C22 | C23 | 1.397808 |
| C22 | C24 | 1.430179 |
| C23 | H34 | 1.102159 |
| C23 | C27 | 1.420582 |
| C24 | H32 | 1.101083 |
| C24 | C25 | 1.385363 |
| C25 | C26 | 1.427314 |
| C25 | H33 | 1.101758 |
| C26 | C31 | 1.425636 |
| C26 | C27 | 1.442743 |
| C27 | C28 | 1.429070 |
| C28 | C29 | 1.380158 |
| C28 | H36 | 1.101256 |
| C29 | C30 | 1.429439 |
| C29 | H37 | 1.099606 |
| C30 | O38 | 1.360678 |
| C30 | C31 | 1.394031 |
| C31 | H35 | 1.098546 |
| O38 | C39 | 1.414417 |
| C39 | H40 | 1.113383 |
| C39 | H42 | 1.113389 |
| C39 | H41 | 1.105747 |
Solvation input
| CPCM Dielectric | -0.00925043Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -908.41436473 | Eh |
| Nuclear Repulsion | 1586.79397487 | Eh |
| Electronic Energy | -2495.20833960 | Eh |
| One Electron Energy | -4388.74682056 | Eh |
| Two Electron Energy | 1893.53848096 | Eh |
| Potential Energy | -1813.05067648 | Eh |
| Kinetic Energy | 904.63631175 | Eh |
| Virial Ratio | 2.00417632 | |
| MP2 Energy | -910.02091461 | Eh |
| Dispersion correction | -0.027364632 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.90372 | -18.44579 | 0.45793 |
| y | 0.27607 | -0.04223 | 0.23384 |
| z | 6.39556 | -6.10835 | 0.28721 |
| μ [Debye] | 1.49701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -908.41436473 | Eh |
| CPCM Dielectric | -0.00925043 | Eh |
| Nuclear Repulsion | 1586.79397487 | Eh |
| MP2 Energy | -910.02091461 | Eh |
| Dispersion correction | -0.027364632 | Eh |
Report data
This HTML file
