GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3 9d-mejohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/496 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.007328 |
| Pd1 | O2 | 2.001707 |
| Pd1 | P31 | 2.371072 |
| O2 | H3 | 0.978459 |
| O4 | H6 | 0.986619 |
| O4 | H5 | 0.981576 |
| O7 | B9 | 1.383150 |
| O7 | H8 | 0.991690 |
| B9 | O10 | 1.388079 |
| B9 | O11 | 1.368352 |
| O10 | H29 | 0.975283 |
| O11 | H30 | 0.973268 |
| C12 | C14 | 1.430676 |
| C12 | C13 | 1.394100 |
| C13 | H24 | 1.102899 |
| C13 | C17 | 1.428026 |
| C14 | H22 | 1.101830 |
| C14 | C15 | 1.388281 |
| C15 | H23 | 1.102194 |
| C15 | C16 | 1.425204 |
| C16 | C21 | 1.425737 |
| C16 | C17 | 1.443733 |
| C17 | C18 | 1.427387 |
| C18 | H27 | 1.102114 |
| C18 | C19 | 1.387200 |
| C19 | H28 | 1.100846 |
| C19 | C20 | 1.421950 |
| C20 | C21 | 1.387446 |
| C20 | H25 | 1.100594 |
| C21 | H26 | 1.101586 |
| P31 | C53 | 1.850505 |
| P31 | C32 | 1.845243 |
| P31 | C57 | 1.840170 |
| C32 | C51 | 1.409319 |
| C32 | C33 | 1.421947 |
| C33 | C34 | 1.493987 |
| C33 | C45 | 1.409737 |
| C34 | C35 | 1.411280 |
| C34 | C43 | 1.413478 |
| C35 | H36 | 1.101192 |
| C35 | C37 | 1.403625 |
| C37 | H38 | 1.100354 |
| C37 | C39 | 1.405821 |
| C39 | C41 | 1.406564 |
| C39 | H40 | 1.100829 |
| C41 | C43 | 1.406763 |
| C41 | H42 | 1.100830 |
| C43 | H44 | 1.103101 |
| C45 | H46 | 1.100794 |
| C45 | C47 | 1.401745 |
| C47 | C49 | 1.401309 |
| C47 | H48 | 1.100495 |
| C49 | C51 | 1.402410 |
| C49 | H50 | 1.100515 |
| C51 | H52 | 1.098971 |
| C53 | H55 | 1.106667 |
| C53 | H54 | 1.107753 |
| C53 | H56 | 1.107778 |
| C57 | H59 | 1.107503 |
| C57 | H58 | 1.107166 |
| C57 | H60 | 1.108455 |
Solvation input
| CPCM Dielectric | -0.01768751Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1797.25949097 | Eh |
| Nuclear Repulsion | 3805.73151576 | Eh |
| Electronic Energy | -5602.99100673 | Eh |
| One Electron Energy | -10089.90494718 | Eh |
| Two Electron Energy | 4486.91394045 | Eh |
| Potential Energy | -3509.48846084 | Eh |
| Kinetic Energy | 1712.22896987 | Eh |
| Virial Ratio | 2.04966072 | |
| MP2 Energy | -1799.97230905 | Eh |
| Dispersion correction | -0.057673742 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.54363 | -7.63925 | 0.90438 |
| y | 28.56288 | -29.71917 | -1.15630 |
| z | 40.64587 | -39.46866 | 1.17721 |
| μ [Debye] | 4.78287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.25949097 | Eh |
| CPCM Dielectric | -0.01768751 | Eh |
| Nuclear Repulsion | 3805.73151576 | Eh |
| MP2 Energy | -1799.97230905 | Eh |
| Dispersion correction | -0.057673742 | Eh |
Report data
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