GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-06-c2-h2o 9c-etjohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/571 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.228025 |
| Pd1 | O7 | 2.200763 |
| Pd1 | O2 | 2.152664 |
| Pd1 | C12 | 1.986696 |
| O2 | H3 | 0.997220 |
| O2 | B4 | 1.519825 |
| B4 | O6 | 1.461912 |
| B4 | O5 | 1.437309 |
| B4 | O7 | 1.538862 |
| O5 | H29 | 0.972357 |
| O6 | H30 | 0.972291 |
| O7 | H8 | 0.978057 |
| O9 | H11 | 0.978520 |
| O9 | H10 | 1.001738 |
| C12 | C13 | 1.391383 |
| C12 | C14 | 1.431454 |
| C13 | C17 | 1.427472 |
| C13 | H24 | 1.100971 |
| C14 | H22 | 1.101294 |
| C14 | C15 | 1.388282 |
| C15 | H23 | 1.102024 |
| C15 | C16 | 1.426335 |
| C16 | C17 | 1.442543 |
| C16 | C21 | 1.425387 |
| C17 | C18 | 1.426491 |
| C18 | H27 | 1.101657 |
| C18 | C19 | 1.387583 |
| C19 | H28 | 1.100919 |
| C19 | C20 | 1.421671 |
| C20 | H25 | 1.100655 |
| C20 | C21 | 1.387826 |
| C21 | H26 | 1.101622 |
| P31 | C53 | 1.855149 |
| P31 | C60 | 1.852146 |
| P31 | C32 | 1.846640 |
| C32 | C33 | 1.423744 |
| C32 | C51 | 1.411273 |
| C33 | C34 | 1.410663 |
| C33 | C40 | 1.492242 |
| C34 | H35 | 1.100620 |
| C34 | C36 | 1.401340 |
| C36 | C38 | 1.401573 |
| C36 | H37 | 1.100413 |
| C38 | C51 | 1.401338 |
| C38 | H39 | 1.100065 |
| C40 | C41 | 1.411089 |
| C40 | C49 | 1.411765 |
| C41 | C42 | 1.405720 |
| C41 | H48 | 1.102037 |
| C42 | C44 | 1.405136 |
| C42 | H43 | 1.102695 |
| C44 | C46 | 1.405036 |
| C44 | H45 | 1.100693 |
| C46 | H47 | 1.100682 |
| C46 | C49 | 1.402845 |
| C49 | H50 | 1.101135 |
| C51 | H52 | 1.097638 |
| C53 | H54 | 1.109994 |
| C53 | C56 | 1.526993 |
| C53 | H55 | 1.107420 |
| C56 | H57 | 1.108796 |
| C56 | H58 | 1.108473 |
| C56 | H59 | 1.108762 |
| C60 | C63 | 1.529006 |
| C60 | H62 | 1.108927 |
| C60 | H61 | 1.109936 |
| C63 | H66 | 1.107975 |
| C63 | H65 | 1.108718 |
| C63 | H64 | 1.108417 |
Solvation input
| CPCM Dielectric | -0.01866687Eh |
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 | -1875.66752936 | Eh |
| Nuclear Repulsion | 4308.60865806 | Eh |
| Electronic Energy | -6184.27618742 | Eh |
| One Electron Energy | -11198.34714238 | Eh |
| Two Electron Energy | 5014.07095496 | Eh |
| Potential Energy | -3665.81097340 | Eh |
| Kinetic Energy | 1790.14344404 | Eh |
| Virial Ratio | 2.04777499 | |
| MP2 Energy | -1878.55184008 | Eh |
| Dispersion correction | -0.064544395 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.05750 | 44.18760 | 0.13011 |
| y | -81.30398 | 77.92121 | -3.38277 |
| z | -12.42028 | 10.76003 | -1.66025 |
| μ [Debye] | 9.58379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.66752936 | Eh |
| CPCM Dielectric | -0.01866687 | Eh |
| Nuclear Repulsion | 4308.60865806 | Eh |
| MP2 Energy | -1878.55184008 | Eh |
| Dispersion correction | -0.064544395 | Eh |
Report data
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