GENERAL INFO
| Title: | /2f-pcpt3/2f-pcpt3-04-ts-c1-c2 2f-pcpt3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1915 |
| 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 | 2.124777 |
| Pd1 | C9 | 2.208366 |
| Pd1 | P28 | 2.242321 |
| Pd1 | O2 | 2.016811 |
| O2 | H3 | 0.978609 |
| O4 | H6 | 0.978914 |
| O4 | B7 | 1.517723 |
| O5 | H26 | 0.972911 |
| O5 | B7 | 1.431088 |
| B7 | C9 | 1.812032 |
| B7 | O8 | 1.424924 |
| O8 | H27 | 0.971623 |
| C9 | C10 | 1.403018 |
| C9 | C11 | 1.442272 |
| C10 | H21 | 1.101132 |
| C10 | C14 | 1.422379 |
| C11 | C12 | 1.383993 |
| C11 | H19 | 1.102820 |
| C12 | H20 | 1.101975 |
| C12 | C13 | 1.429217 |
| C13 | C14 | 1.444692 |
| C13 | C18 | 1.423938 |
| C14 | C15 | 1.427338 |
| C15 | H24 | 1.101374 |
| C15 | C16 | 1.387179 |
| C16 | H25 | 1.100442 |
| C16 | C17 | 1.421949 |
| C17 | H22 | 1.100662 |
| C17 | C18 | 1.389131 |
| C18 | H23 | 1.101416 |
| P28 | C43 | 1.864317 |
| P28 | C29 | 1.858301 |
| P28 | C57 | 1.863358 |
| C29 | C39 | 1.539120 |
| C29 | C30 | 1.540362 |
| C29 | H42 | 1.108457 |
| C30 | H38 | 1.106196 |
| C30 | H37 | 1.109006 |
| C30 | C31 | 1.547421 |
| C31 | C34 | 1.556693 |
| C31 | H32 | 1.108209 |
| C31 | H33 | 1.107532 |
| C34 | H35 | 1.109382 |
| C34 | C39 | 1.544271 |
| C34 | H36 | 1.108142 |
| C39 | H41 | 1.112637 |
| C39 | H40 | 1.107093 |
| C43 | C54 | 1.557897 |
| C43 | H44 | 1.110162 |
| C43 | C45 | 1.563781 |
| C45 | C47 | 1.541273 |
| C45 | H46 | 1.106936 |
| C45 | H53 | 1.108587 |
| C47 | H52 | 1.108132 |
| C47 | H48 | 1.112116 |
| C47 | C49 | 1.532656 |
| C49 | H50 | 1.109142 |
| C49 | C54 | 1.534718 |
| C49 | H51 | 1.112512 |
| C54 | H56 | 1.107517 |
| C54 | H55 | 1.110847 |
| C57 | C68 | 1.562841 |
| C57 | H58 | 1.112883 |
| C57 | C59 | 1.546973 |
| C59 | H60 | 1.106913 |
| C59 | C62 | 1.533602 |
| C59 | H61 | 1.107709 |
| C62 | C64 | 1.535727 |
| C62 | H63 | 1.108687 |
| C62 | H67 | 1.112708 |
| C64 | C68 | 1.548104 |
| C64 | H66 | 1.109980 |
| C64 | H65 | 1.108194 |
| C68 | H69 | 1.108037 |
| C68 | H70 | 1.109782 |
Solvation input
| CPCM Dielectric | -0.01372880Eh |
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 | -1766.07423247 | Eh |
| Nuclear Repulsion | 4227.59458411 | Eh |
| Electronic Energy | -5993.66881658 | Eh |
| One Electron Energy | -10887.29083272 | Eh |
| Two Electron Energy | 4893.62201614 | Eh |
| Potential Energy | -3447.05642538 | Eh |
| Kinetic Energy | 1680.98219292 | Eh |
| Virial Ratio | 2.05062043 | |
| MP2 Energy | -1768.84111147 | Eh |
| Dispersion correction | -0.065330245 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.18107 | -25.85030 | 0.33077 |
| y | -47.33103 | 45.23116 | -2.09987 |
| z | -117.40476 | 115.00298 | -2.40178 |
| μ [Debye] | 8.15256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.07423247 | Eh |
| CPCM Dielectric | -0.0137288 | Eh |
| Nuclear Repulsion | 4227.59458411 | Eh |
| MP2 Energy | -1768.84111147 | Eh |
| Dispersion correction | -0.065330245 | Eh |
Report data
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