GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-17-ts-t2-t3/3j-iprjohnphos-17-ts-t2-t3-orcasp 3j-iprjohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4470 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.009554 |
| Pd1 | C12 | 2.007345 |
| Pd1 | P31 | 2.422097 |
| O2 | H3 | 0.978373 |
| O4 | H5 | 0.981310 |
| O4 | H6 | 0.983096 |
| O7 | B9 | 1.382333 |
| O7 | H8 | 0.992619 |
| B9 | O10 | 1.377723 |
| B9 | O11 | 1.375304 |
| O10 | H29 | 0.974744 |
| O11 | H30 | 0.973944 |
| C12 | C14 | 1.431479 |
| C12 | C13 | 1.394529 |
| C13 | H24 | 1.102114 |
| C13 | C17 | 1.429276 |
| C14 | C15 | 1.388663 |
| C14 | H22 | 1.100275 |
| C15 | H23 | 1.102277 |
| C15 | C16 | 1.426463 |
| C16 | C21 | 1.425697 |
| C16 | C17 | 1.442514 |
| C17 | C18 | 1.426295 |
| C18 | C19 | 1.387192 |
| C18 | H27 | 1.101887 |
| C19 | H28 | 1.100763 |
| C19 | C20 | 1.421686 |
| C20 | H25 | 1.100557 |
| C20 | C21 | 1.387426 |
| C21 | H26 | 1.101572 |
| P31 | C32 | 1.853938 |
| P31 | C53 | 1.891108 |
| P31 | C57 | 1.879405 |
| C32 | C33 | 1.423562 |
| C32 | C51 | 1.413033 |
| C33 | C45 | 1.413286 |
| C33 | C34 | 1.492507 |
| C34 | C43 | 1.411983 |
| C34 | C35 | 1.412070 |
| C35 | C37 | 1.403031 |
| C35 | H36 | 1.100645 |
| C37 | H38 | 1.100394 |
| C37 | C39 | 1.407071 |
| C39 | H40 | 1.101037 |
| C39 | C41 | 1.405428 |
| C41 | C43 | 1.405034 |
| C41 | H42 | 1.100020 |
| C43 | H44 | 1.100865 |
| C45 | H46 | 1.100704 |
| C45 | C47 | 1.399818 |
| C47 | C49 | 1.401777 |
| C47 | H48 | 1.100526 |
| C49 | H50 | 1.100485 |
| C49 | C51 | 1.401137 |
| C51 | H52 | 1.099042 |
| C53 | C54 | 1.529225 |
| C53 | H55 | 1.109774 |
| C53 | C56 | 1.532365 |
| C54 | H71 | 1.110453 |
| C54 | H72 | 1.109395 |
| C54 | H70 | 1.107937 |
| C56 | H67 | 1.109332 |
| C56 | H69 | 1.106922 |
| C56 | H68 | 1.109777 |
| C57 | C58 | 1.536547 |
| C57 | H59 | 1.111686 |
| C57 | C60 | 1.533767 |
| C58 | H66 | 1.109149 |
| C58 | H64 | 1.109651 |
| C58 | H65 | 1.111149 |
| C60 | H63 | 1.110327 |
| C60 | H61 | 1.110224 |
| C60 | H62 | 1.107655 |
Solvation input
| CPCM Dielectric | -0.01599882Eh |
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 | -1953.95600581 | Eh |
| Nuclear Repulsion | 4729.96512664 | Eh |
| Electronic Energy | -6683.92113245 | Eh |
| One Electron Energy | -12145.36401577 | Eh |
| Two Electron Energy | 5461.44288333 | Eh |
| Potential Energy | -3822.19350246 | Eh |
| Kinetic Energy | 1868.23749665 | Eh |
| Virial Ratio | 2.04588202 | |
| MP2 Energy | -1957.00067636 | Eh |
| Dispersion correction | -0.070304215 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.60345 | -27.05700 | 1.54645 |
| y | 17.44866 | -17.43930 | 0.00936 |
| z | 25.13384 | -24.19745 | 0.93638 |
| μ [Debye] | 4.59525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.95600581 | Eh |
| CPCM Dielectric | -0.01599882 | Eh |
| Nuclear Repulsion | 4729.96512664 | Eh |
| MP2 Energy | -1957.00067636 | Eh |
| Dispersion correction | -0.070304215 | Eh |
Report data
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