GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-18-t3-boh3 2i-ptbu2cy-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1687 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.031273 |
| Pd1 | O2 | 1.984538 |
| Pd1 | O4 | 2.197654 |
| Pd1 | P31 | 2.429584 |
| O2 | H3 | 0.977580 |
| O4 | H5 | 0.982513 |
| O4 | H6 | 1.003252 |
| O7 | B9 | 1.406151 |
| O7 | H8 | 0.974609 |
| B9 | O10 | 1.374446 |
| B9 | O11 | 1.353855 |
| O10 | H29 | 0.973976 |
| O11 | H30 | 1.003868 |
| C12 | C13 | 1.398390 |
| C12 | C14 | 1.433740 |
| C13 | C17 | 1.429863 |
| C13 | H24 | 1.103290 |
| C14 | C15 | 1.387481 |
| C14 | H22 | 1.101610 |
| C15 | H23 | 1.102458 |
| C15 | C16 | 1.425845 |
| C16 | C21 | 1.425456 |
| C16 | C17 | 1.441803 |
| C17 | C18 | 1.426198 |
| C18 | C19 | 1.387479 |
| C18 | H27 | 1.102060 |
| C19 | H28 | 1.100896 |
| C19 | C20 | 1.421526 |
| C20 | H25 | 1.100663 |
| C20 | C21 | 1.387630 |
| C21 | H26 | 1.101629 |
| P31 | C32 | 1.921572 |
| P31 | C45 | 1.913607 |
| P31 | C58 | 1.886461 |
| C32 | C37 | 1.544075 |
| C32 | C41 | 1.537853 |
| C32 | C33 | 1.543432 |
| C33 | H35 | 1.106791 |
| C33 | H34 | 1.110642 |
| C33 | H36 | 1.108185 |
| C37 | H39 | 1.104071 |
| C37 | H40 | 1.111172 |
| C37 | H38 | 1.109262 |
| C41 | H44 | 1.106276 |
| C41 | H42 | 1.106357 |
| C41 | H43 | 1.111647 |
| C45 | C54 | 1.536828 |
| C45 | C46 | 1.541433 |
| C45 | C50 | 1.545037 |
| C46 | H48 | 1.111210 |
| C46 | H47 | 1.106711 |
| C46 | H49 | 1.107858 |
| C50 | H53 | 1.108404 |
| C50 | H51 | 1.105094 |
| C50 | H52 | 1.111509 |
| C54 | H55 | 1.106635 |
| C54 | H57 | 1.111546 |
| C54 | H56 | 1.107316 |
| C58 | H74 | 1.114011 |
| C58 | C59 | 1.541375 |
| C58 | C71 | 1.541323 |
| C59 | H60 | 1.106669 |
| C59 | H61 | 1.109389 |
| C59 | C62 | 1.538433 |
| C62 | H63 | 1.110435 |
| C62 | C64 | 1.533656 |
| C62 | H70 | 1.113660 |
| C64 | H65 | 1.113379 |
| C64 | H66 | 1.110350 |
| C64 | C67 | 1.533334 |
| C67 | H69 | 1.113169 |
| C67 | C71 | 1.533641 |
| C67 | H68 | 1.110757 |
| C71 | H72 | 1.111404 |
| C71 | H73 | 1.106320 |
Solvation input
| CPCM Dielectric | -0.01476060Eh |
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 | -1805.54168724 | Eh |
| Nuclear Repulsion | 4161.01906563 | Eh |
| Electronic Energy | -5966.56075287 | Eh |
| One Electron Energy | -10809.16372903 | Eh |
| Two Electron Energy | 4842.60297616 | Eh |
| Potential Energy | -3525.77746097 | Eh |
| Kinetic Energy | 1720.23577373 | Eh |
| Virial Ratio | 2.04958966 | |
| MP2 Energy | -1808.37704136 | Eh |
| Dispersion correction | -0.063602259 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.69765 | -57.95636 | 1.74129 |
| y | -34.82752 | 32.94314 | -1.88439 |
| z | -30.73764 | 30.23852 | -0.49912 |
| μ [Debye] | 6.64384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.54168724 | Eh |
| CPCM Dielectric | -0.0147606 | Eh |
| Nuclear Repulsion | 4161.01906563 | Eh |
| MP2 Energy | -1808.37704136 | Eh |
| Dispersion correction | -0.063602259 | Eh |
Report data
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