GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-08-c3-boh3 2j-ptbu3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1655 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.962563 |
| Pd1 | O9 | 2.190232 |
| Pd1 | O7 | 2.199169 |
| Pd1 | P31 | 2.311526 |
| O2 | H3 | 0.972070 |
| O2 | B4 | 1.450508 |
| B4 | O6 | 1.513172 |
| B4 | O7 | 1.548384 |
| B4 | O5 | 1.433677 |
| O5 | H29 | 0.971197 |
| O6 | H30 | 0.974550 |
| O7 | H8 | 0.974974 |
| O9 | H10 | 0.977915 |
| O9 | H11 | 1.039803 |
| H12 | C14 | 1.100678 |
| H13 | C15 | 1.102066 |
| C14 | C15 | 1.386531 |
| C14 | C17 | 1.428713 |
| C15 | C18 | 1.426965 |
| H16 | C19 | 1.101636 |
| C17 | C20 | 1.392691 |
| C18 | C19 | 1.425247 |
| C18 | C21 | 1.443186 |
| C19 | C22 | 1.387644 |
| C20 | C21 | 1.429678 |
| C20 | H24 | 1.102551 |
| C21 | C25 | 1.426466 |
| C22 | C26 | 1.421373 |
| C22 | H23 | 1.100586 |
| C25 | C26 | 1.387479 |
| C25 | H27 | 1.101605 |
| C26 | H28 | 1.100851 |
| P31 | C58 | 1.955033 |
| P31 | C45 | 1.942009 |
| P31 | C32 | 1.954050 |
| C32 | C41 | 1.543204 |
| C32 | C37 | 1.542225 |
| C32 | C33 | 1.545508 |
| C33 | H34 | 1.100206 |
| C33 | H35 | 1.110756 |
| C33 | H36 | 1.101166 |
| C37 | H38 | 1.110499 |
| C37 | H39 | 1.105978 |
| C37 | H40 | 1.104257 |
| C41 | H44 | 1.110731 |
| C41 | H42 | 1.106399 |
| C41 | H43 | 1.102301 |
| C45 | C50 | 1.543052 |
| C45 | C46 | 1.540376 |
| C45 | C54 | 1.539552 |
| C46 | H48 | 1.105280 |
| C46 | H49 | 1.110650 |
| C46 | H47 | 1.108274 |
| C50 | H51 | 1.110809 |
| C50 | H53 | 1.109367 |
| C50 | H52 | 1.102683 |
| C54 | H55 | 1.103598 |
| C54 | H57 | 1.111176 |
| C54 | H56 | 1.105046 |
| C58 | C67 | 1.540183 |
| C58 | C59 | 1.544737 |
| C58 | C63 | 1.542961 |
| C59 | H62 | 1.108567 |
| C59 | H61 | 1.111252 |
| C59 | H60 | 1.104280 |
| C63 | H64 | 1.105070 |
| C63 | H66 | 1.110639 |
| C63 | H65 | 1.106133 |
| C67 | H69 | 1.106568 |
| C67 | H70 | 1.110740 |
| C67 | H68 | 1.104463 |
Solvation input
| CPCM Dielectric | -0.01488482Eh |
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 | -1728.36891405 | Eh |
| Nuclear Repulsion | 3919.73798027 | Eh |
| Electronic Energy | -5648.10689432 | Eh |
| One Electron Energy | -10224.68994991 | Eh |
| Two Electron Energy | 4576.58305559 | Eh |
| Potential Energy | -3371.88955281 | Eh |
| Kinetic Energy | 1643.52063876 | Eh |
| Virial Ratio | 2.05162593 | |
| MP2 Energy | -1731.06643854 | Eh |
| Dispersion correction | -0.063310653 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.91650 | -3.78536 | -0.86886 |
| y | 86.58107 | -84.29442 | 2.28665 |
| z | 34.05571 | -34.35726 | -0.30155 |
| μ [Debye] | 6.26471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.36891405 | Eh |
| CPCM Dielectric | -0.01488482 | Eh |
| Nuclear Repulsion | 3919.73798027 | Eh |
| MP2 Energy | -1731.06643854 | Eh |
| Dispersion correction | -0.063310653 | Eh |
Report data
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