GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-20-ts-t3-t4/3j-iprjohnphos-20-ts-t3-t4-orcasp 3j-iprjohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4464 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.119430 |
| Pd1 | O2 | 1.996425 |
| Pd1 | C7 | 2.207258 |
| Pd1 | H5 | 1.933161 |
| Pd1 | P24 | 2.289702 |
| O2 | H3 | 0.977578 |
| O4 | H6 | 0.981979 |
| O4 | H5 | 1.310349 |
| H5 | C7 | 1.360874 |
| C7 | C9 | 1.435201 |
| C7 | C8 | 1.398636 |
| C8 | H19 | 1.101200 |
| C8 | C12 | 1.424858 |
| C9 | C10 | 1.385037 |
| C9 | H17 | 1.101806 |
| C10 | H18 | 1.101911 |
| C10 | C11 | 1.428304 |
| C11 | C16 | 1.425054 |
| C11 | C12 | 1.444367 |
| C12 | C13 | 1.426662 |
| C13 | H22 | 1.101636 |
| C13 | C14 | 1.386637 |
| C14 | H23 | 1.100589 |
| C14 | C15 | 1.421821 |
| C15 | H20 | 1.100753 |
| C15 | C16 | 1.387848 |
| C16 | H21 | 1.101396 |
| P24 | C46 | 1.874909 |
| P24 | C56 | 1.877447 |
| P24 | C25 | 1.854772 |
| C25 | C26 | 1.424288 |
| C25 | C44 | 1.414799 |
| C26 | C27 | 1.488879 |
| C26 | C38 | 1.415394 |
| C27 | C28 | 1.413906 |
| C27 | C36 | 1.411154 |
| C28 | H29 | 1.100871 |
| C28 | C30 | 1.404432 |
| C30 | C32 | 1.404689 |
| C30 | H31 | 1.100495 |
| C32 | H33 | 1.100555 |
| C32 | C34 | 1.402989 |
| C34 | H35 | 1.100219 |
| C34 | C36 | 1.403653 |
| C36 | H37 | 1.096792 |
| C38 | H39 | 1.100475 |
| C38 | C40 | 1.398416 |
| C40 | H41 | 1.100500 |
| C40 | C42 | 1.402139 |
| C42 | H43 | 1.100398 |
| C42 | C44 | 1.399911 |
| C44 | H45 | 1.098738 |
| C46 | H47 | 1.111866 |
| C46 | C48 | 1.530138 |
| C46 | C52 | 1.532493 |
| C48 | H50 | 1.108966 |
| C48 | H49 | 1.108149 |
| C48 | H51 | 1.110263 |
| C52 | H54 | 1.110705 |
| C52 | H53 | 1.109839 |
| C52 | H55 | 1.106531 |
| C56 | C62 | 1.533667 |
| C56 | H57 | 1.111944 |
| C56 | C58 | 1.533843 |
| C58 | H59 | 1.108028 |
| C58 | H61 | 1.109775 |
| C58 | H60 | 1.109804 |
| C62 | H65 | 1.108016 |
| C62 | H63 | 1.109898 |
| C62 | H64 | 1.109442 |
Solvation input
| CPCM Dielectric | -0.01588483Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1702.01503103 | Eh |
| Nuclear Repulsion | 3818.41049231 | Eh |
| Electronic Energy | -5520.42552334 | Eh |
| One Electron Energy | -9977.94631699 | Eh |
| Two Electron Energy | 4457.52079364 | Eh |
| Potential Energy | -3318.83688859 | Eh |
| Kinetic Energy | 1616.82185756 | Eh |
| Virial Ratio | 2.05269175 | |
| MP2 Energy | -1704.6885152 | Eh |
| Dispersion correction | -0.062055095 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.31166 | -24.88198 | 1.42968 |
| y | 17.42552 | -17.04686 | 0.37866 |
| z | -19.31961 | 19.05336 | -0.26625 |
| μ [Debye] | 3.81968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.01503103 | Eh |
| CPCM Dielectric | -0.01588483 | Eh |
| Nuclear Repulsion | 3818.41049231 | Eh |
| MP2 Energy | -1704.6885152 | Eh |
| Dispersion correction | -0.062055095 | Eh |
Report data
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