GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-13-t1/3d-pcpt3-13-t1-orcasp 3d-pcpt3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4938 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.096133 |
| Pd1 | C10 | 2.372521 |
| Pd1 | C9 | 2.328555 |
| Pd1 | O2 | 1.986424 |
| Pd1 | P28 | 2.267194 |
| O2 | H3 | 0.979781 |
| O4 | H6 | 0.978199 |
| O4 | B7 | 1.584913 |
| O5 | H26 | 0.971919 |
| O5 | B7 | 1.451156 |
| B7 | O8 | 1.440918 |
| B7 | C9 | 1.650067 |
| O8 | H27 | 0.973457 |
| C9 | C11 | 1.441279 |
| C9 | C10 | 1.417325 |
| C10 | H21 | 1.104300 |
| C10 | C14 | 1.439469 |
| C11 | H19 | 1.100271 |
| C11 | C12 | 1.380081 |
| C12 | H20 | 1.102159 |
| C12 | C13 | 1.435333 |
| C13 | C18 | 1.423792 |
| C13 | C14 | 1.439706 |
| C14 | C15 | 1.420721 |
| C15 | H24 | 1.101236 |
| C15 | C16 | 1.390127 |
| C16 | H25 | 1.100539 |
| C16 | C17 | 1.418345 |
| C17 | H22 | 1.100530 |
| C17 | C18 | 1.389565 |
| C18 | H23 | 1.101356 |
| P28 | C43 | 1.854302 |
| P28 | C57 | 1.851505 |
| P28 | C29 | 1.853771 |
| C29 | H42 | 1.107262 |
| C29 | C39 | 1.555291 |
| C29 | C30 | 1.561019 |
| C30 | H38 | 1.109538 |
| C30 | H37 | 1.107711 |
| C30 | C31 | 1.538142 |
| C31 | H33 | 1.108321 |
| C31 | C34 | 1.534559 |
| C31 | H32 | 1.112073 |
| C34 | H35 | 1.111578 |
| C34 | H36 | 1.108751 |
| C34 | C39 | 1.539032 |
| C39 | H40 | 1.107432 |
| C39 | H41 | 1.111683 |
| C43 | C45 | 1.564823 |
| C43 | H44 | 1.111207 |
| C43 | C54 | 1.556660 |
| C45 | H46 | 1.109038 |
| C45 | H53 | 1.108612 |
| C45 | C47 | 1.540296 |
| C47 | H52 | 1.109691 |
| C47 | H48 | 1.108531 |
| C47 | C49 | 1.532243 |
| C49 | H51 | 1.108269 |
| C49 | C54 | 1.535048 |
| C49 | H50 | 1.112554 |
| C54 | H56 | 1.111122 |
| C54 | H55 | 1.108178 |
| C57 | C59 | 1.548202 |
| C57 | C68 | 1.562709 |
| C57 | H58 | 1.112486 |
| C59 | H61 | 1.108298 |
| C59 | C62 | 1.533654 |
| C59 | H60 | 1.106705 |
| C62 | H63 | 1.108785 |
| C62 | H67 | 1.112988 |
| C62 | C64 | 1.536034 |
| C64 | H66 | 1.108508 |
| C64 | H65 | 1.108296 |
| C64 | C68 | 1.547650 |
| C68 | H69 | 1.108875 |
| C68 | H70 | 1.108352 |
Solvation input
| CPCM Dielectric | -0.01255589Eh |
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 | -1766.09487025 | Eh |
| Nuclear Repulsion | 4169.55974718 | Eh |
| Electronic Energy | -5935.65461743 | Eh |
| One Electron Energy | -10772.17755647 | Eh |
| Two Electron Energy | 4836.52293903 | Eh |
| Potential Energy | -3447.05113333 | Eh |
| Kinetic Energy | 1680.95626308 | Eh |
| Virial Ratio | 2.05064891 | |
| MP2 Energy | -1768.85661041 | Eh |
| Dispersion correction | -0.063015358 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.93542 | -46.61838 | 1.31704 |
| y | -43.14724 | 42.39478 | -0.75246 |
| z | 10.84194 | -11.45020 | -0.60826 |
| μ [Debye] | 4.15392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.09487025 | Eh |
| CPCM Dielectric | -0.01255589 | Eh |
| Nuclear Repulsion | 4169.55974718 | Eh |
| MP2 Energy | -1768.85661041 | Eh |
| Dispersion correction | -0.063015358 | Eh |
Report data
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