GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-23-ts-c5-c6 2i-ptbu2cy-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1678 |
| 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 | O2 | 2.151841 |
| Pd1 | O27 | 2.033973 |
| Pd1 | P31 | 2.272220 |
| Pd1 | C10 | 2.191225 |
| O2 | B4 | 1.524850 |
| O2 | H3 | 0.995452 |
| B4 | O6 | 1.455907 |
| B4 | O5 | 1.435284 |
| B4 | O7 | 1.536805 |
| O5 | H29 | 0.971290 |
| O6 | H30 | 0.972252 |
| O7 | H9 | 0.978039 |
| H8 | C10 | 1.336383 |
| C10 | C12 | 1.437946 |
| C10 | C11 | 1.403473 |
| C11 | H22 | 1.102604 |
| C11 | C15 | 1.424870 |
| C12 | C13 | 1.384148 |
| C12 | H20 | 1.100502 |
| C13 | H21 | 1.101954 |
| C13 | C14 | 1.427764 |
| C14 | C19 | 1.423899 |
| C14 | C15 | 1.443581 |
| C15 | C16 | 1.426456 |
| C16 | C17 | 1.387054 |
| C16 | H25 | 1.101229 |
| C17 | H26 | 1.100475 |
| C17 | C18 | 1.421467 |
| C18 | H23 | 1.100669 |
| C18 | C19 | 1.388357 |
| C19 | H24 | 1.101363 |
| O27 | H28 | 0.985975 |
| P31 | C45 | 1.919401 |
| P31 | C32 | 1.924480 |
| P31 | C58 | 1.887226 |
| C32 | C41 | 1.538970 |
| C32 | C33 | 1.544469 |
| C32 | C37 | 1.540454 |
| C33 | H34 | 1.111154 |
| C33 | H36 | 1.106108 |
| C33 | H35 | 1.105107 |
| C37 | H40 | 1.107195 |
| C37 | H38 | 1.106307 |
| C37 | H39 | 1.111012 |
| C41 | H43 | 1.106259 |
| C41 | H44 | 1.106732 |
| C41 | H42 | 1.110905 |
| C45 | C54 | 1.539729 |
| C45 | C50 | 1.541288 |
| C45 | C46 | 1.543380 |
| C46 | H48 | 1.108927 |
| C46 | H49 | 1.103749 |
| C46 | H47 | 1.111122 |
| C50 | H53 | 1.110218 |
| C50 | H51 | 1.107924 |
| C50 | H52 | 1.107141 |
| C54 | H56 | 1.105176 |
| C54 | H57 | 1.111011 |
| C54 | H55 | 1.105815 |
| C58 | C59 | 1.543676 |
| C58 | H74 | 1.110727 |
| C58 | C71 | 1.541908 |
| C59 | H61 | 1.110653 |
| C59 | C62 | 1.535045 |
| C59 | H60 | 1.108967 |
| C62 | H70 | 1.109741 |
| C62 | H63 | 1.110023 |
| C62 | C64 | 1.531542 |
| C64 | H66 | 1.110247 |
| C64 | C67 | 1.531956 |
| C64 | H65 | 1.113842 |
| C67 | H69 | 1.113512 |
| C67 | C71 | 1.537890 |
| C67 | H68 | 1.110410 |
| C71 | H72 | 1.108334 |
| C71 | H73 | 1.106680 |
Solvation input
| CPCM Dielectric | -0.01441276Eh |
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 | -1805.49783639 | Eh |
| Nuclear Repulsion | 4325.45918379 | Eh |
| Electronic Energy | -6130.95702018 | Eh |
| One Electron Energy | -11137.91846260 | Eh |
| Two Electron Energy | 5006.96144242 | Eh |
| Potential Energy | -3525.73674396 | Eh |
| Kinetic Energy | 1720.23890758 | Eh |
| Virial Ratio | 2.04956226 | |
| MP2 Energy | -1808.3464269 | Eh |
| Dispersion correction | -0.066905012 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 83.94801 | -81.69975 | 2.24825 |
| y | -75.20164 | 73.09845 | -2.10319 |
| z | 45.45974 | -44.40166 | 1.05808 |
| μ [Debye] | 8.27454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.49783639 | Eh |
| CPCM Dielectric | -0.01441276 | Eh |
| Nuclear Repulsion | 4325.45918379 | Eh |
| MP2 Energy | -1808.3464269 | Eh |
| Dispersion correction | -0.066905012 | Eh |
Report data
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