GENERAL INFO
| Title: | /9h-pme3/9h-pme3-17-ts-t2-t3 9h-pme3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/266 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H22BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.994495 |
| Pd1 | P31 | 2.356218 |
| Pd1 | C12 | 2.022947 |
| O2 | H3 | 0.977309 |
| O4 | H6 | 0.976965 |
| O4 | H5 | 0.984659 |
| O7 | B9 | 1.389766 |
| O7 | H8 | 0.973228 |
| B9 | O10 | 1.372765 |
| B9 | O11 | 1.366536 |
| O10 | H29 | 0.973658 |
| O11 | H30 | 0.996486 |
| C12 | C14 | 1.431947 |
| C12 | C13 | 1.398252 |
| C13 | H24 | 1.103278 |
| C13 | C17 | 1.429790 |
| C14 | H22 | 1.102293 |
| C14 | C15 | 1.387686 |
| C15 | C16 | 1.426169 |
| C15 | H23 | 1.102537 |
| C16 | C21 | 1.425521 |
| C16 | C17 | 1.442594 |
| C17 | C18 | 1.426227 |
| C18 | H27 | 1.101763 |
| C18 | C19 | 1.387378 |
| C19 | H28 | 1.100874 |
| C19 | C20 | 1.421605 |
| C20 | C21 | 1.387533 |
| C20 | H25 | 1.100661 |
| C21 | H26 | 1.101636 |
| P31 | C32 | 1.843911 |
| P31 | C40 | 1.838364 |
| P31 | C36 | 1.838942 |
| C32 | H33 | 1.107854 |
| C32 | H34 | 1.109046 |
| C32 | H35 | 1.107578 |
| C36 | H39 | 1.107340 |
| C36 | H38 | 1.108911 |
| C36 | H37 | 1.107885 |
| C40 | H43 | 1.108953 |
| C40 | H41 | 1.108123 |
| C40 | H42 | 1.107564 |
Solvation input
| CPCM Dielectric | -0.01397876Eh |
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 | -1375.78005499 | Eh |
| Nuclear Repulsion | 2107.99575482 | Eh |
| Electronic Energy | -3483.77580981 | Eh |
| One Electron Energy | -6134.73963538 | Eh |
| Two Electron Energy | 2650.96382557 | Eh |
| Potential Energy | -2668.34348705 | Eh |
| Kinetic Energy | 1292.56343206 | Eh |
| Virial Ratio | 2.06438107 | |
| MP2 Energy | -1377.72539718 | Eh |
| Dispersion correction | -0.035304112 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.45472 | 47.23508 | 1.78036 |
| y | -39.68051 | 39.49728 | -0.18323 |
| z | 9.78971 | -8.80737 | 0.98235 |
| μ [Debye] | 5.18942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1375.78005499 | Eh |
| CPCM Dielectric | -0.01397876 | Eh |
| Nuclear Repulsion | 2107.99575482 | Eh |
| MP2 Energy | -1377.72539718 | Eh |
| Dispersion correction | -0.035304112 | Eh |
Report data
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