GENERAL INFO
| Title: | /2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2086 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.211069 |
| Pd1 | O7 | 2.173185 |
| Pd1 | C17 | 1.974819 |
| O2 | B4 | 1.505956 |
| O2 | H3 | 0.973170 |
| B4 | O7 | 1.534407 |
| B4 | O5 | 1.437371 |
| B4 | O6 | 1.467848 |
| O5 | H29 | 0.972043 |
| O6 | H30 | 0.974033 |
| O7 | H8 | 0.975866 |
| O9 | H11 | 0.976863 |
| O9 | H10 | 1.012183 |
| H12 | C14 | 1.100885 |
| H13 | C15 | 1.101883 |
| C14 | C17 | 1.427827 |
| C14 | C15 | 1.386952 |
| C15 | C18 | 1.425919 |
| H16 | C19 | 1.101669 |
| C17 | C20 | 1.391755 |
| C18 | C19 | 1.425645 |
| C18 | C21 | 1.443772 |
| C19 | C22 | 1.387616 |
| C20 | C21 | 1.428479 |
| C20 | H24 | 1.101327 |
| C21 | C25 | 1.426889 |
| C22 | C26 | 1.421714 |
| C22 | H23 | 1.100663 |
| C25 | C26 | 1.387273 |
| C25 | H27 | 1.101480 |
| C26 | H28 | 1.100844 |
| P31 | C54 | 1.838070 |
| P31 | C43 | 1.843448 |
| P31 | C32 | 1.840177 |
| C32 | C41 | 1.409202 |
| C32 | C33 | 1.412662 |
| C33 | H34 | 1.099653 |
| C33 | C35 | 1.400625 |
| C35 | H36 | 1.100439 |
| C35 | C37 | 1.404443 |
| C37 | C39 | 1.403192 |
| C37 | H38 | 1.100618 |
| C39 | C41 | 1.403736 |
| C39 | H40 | 1.100659 |
| C41 | H42 | 1.099723 |
| C43 | C44 | 1.413723 |
| C43 | C52 | 1.407626 |
| C44 | C46 | 1.402401 |
| C44 | H45 | 1.102402 |
| C46 | C48 | 1.405044 |
| C46 | H47 | 1.100411 |
| C48 | C49 | 1.403144 |
| C48 | H51 | 1.100453 |
| C49 | H50 | 1.100630 |
| C49 | C52 | 1.404230 |
| C52 | H53 | 1.099873 |
| C54 | C63 | 1.409739 |
| C54 | C55 | 1.410293 |
| C55 | C57 | 1.402945 |
| C55 | H56 | 1.100662 |
| C57 | H58 | 1.100684 |
| C57 | C59 | 1.404903 |
| C59 | C61 | 1.404165 |
| C59 | H60 | 1.100718 |
| C61 | H62 | 1.100445 |
| C61 | C63 | 1.402858 |
| C63 | H64 | 1.103303 |
Solvation input
| CPCM Dielectric | -0.01894856Eh |
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 | -1949.27712553 | Eh |
| Nuclear Repulsion | 4487.71832770 | Eh |
| Electronic Energy | -6436.99545323 | Eh |
| One Electron Energy | -11656.37383056 | Eh |
| Two Electron Energy | 5219.37837733 | Eh |
| Potential Energy | -3812.78746192 | Eh |
| Kinetic Energy | 1863.51033640 | Eh |
| Virial Ratio | 2.04602432 | |
| MP2 Energy | -1952.25546358 | Eh |
| Dispersion correction | -0.064618346 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.63597 | -56.45908 | 0.17689 |
| y | 87.32798 | -84.27403 | 3.05394 |
| z | -14.42539 | 14.74275 | 0.31736 |
| μ [Debye] | 7.81724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.27712553 | Eh |
| CPCM Dielectric | -0.01894856 | Eh |
| Nuclear Repulsion | 4487.7183277 | Eh |
| MP2 Energy | -1952.25546358 | Eh |
| Dispersion correction | -0.064618346 | Eh |
Report data
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