GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-09-c3/3j-iprjohnphos-09-c3-orcasp 3j-iprjohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4486 |
| 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 | C7 | 1.979574 |
| Pd1 | O4 | 2.060145 |
| Pd1 | O2 | 2.263289 |
| Pd1 | P24 | 2.270474 |
| O2 | H3 | 0.981494 |
| O2 | H6 | 1.042495 |
| O4 | H5 | 0.976027 |
| C7 | C8 | 1.392644 |
| C7 | C9 | 1.431361 |
| C8 | C12 | 1.427474 |
| C8 | H19 | 1.100455 |
| C9 | H17 | 1.099854 |
| C9 | C10 | 1.388962 |
| C10 | H18 | 1.102270 |
| C10 | C11 | 1.424790 |
| C11 | C12 | 1.442882 |
| C11 | C16 | 1.425492 |
| C12 | C13 | 1.426907 |
| C13 | H22 | 1.101738 |
| C13 | C14 | 1.387151 |
| C14 | C15 | 1.421902 |
| C14 | H23 | 1.100900 |
| C15 | H20 | 1.100662 |
| C15 | C16 | 1.387446 |
| C16 | H21 | 1.101739 |
| P24 | C46 | 1.882072 |
| P24 | C25 | 1.862821 |
| P24 | C56 | 1.886415 |
| C25 | C26 | 1.415236 |
| C25 | C34 | 1.424192 |
| C26 | H27 | 1.098084 |
| C26 | C28 | 1.399728 |
| C28 | H29 | 1.100382 |
| C28 | C30 | 1.401830 |
| C30 | H33 | 1.100490 |
| C30 | C31 | 1.398011 |
| C31 | C34 | 1.416084 |
| C31 | H32 | 1.100431 |
| C34 | C35 | 1.488860 |
| C35 | C44 | 1.414289 |
| C35 | C36 | 1.411997 |
| C36 | C38 | 1.404356 |
| C36 | H37 | 1.098450 |
| C38 | C40 | 1.401097 |
| C38 | H39 | 1.099687 |
| C40 | H41 | 1.099626 |
| C40 | C42 | 1.404690 |
| C42 | C44 | 1.404774 |
| C42 | H43 | 1.100650 |
| C44 | H45 | 1.101105 |
| C46 | H47 | 1.111277 |
| C46 | C48 | 1.533279 |
| C46 | C52 | 1.532504 |
| C48 | H49 | 1.107940 |
| C48 | H51 | 1.109843 |
| C48 | H50 | 1.108860 |
| C52 | H53 | 1.109709 |
| C52 | H54 | 1.110099 |
| C52 | H55 | 1.108498 |
| C56 | C62 | 1.531245 |
| C56 | C58 | 1.532759 |
| C56 | H57 | 1.111239 |
| C58 | H61 | 1.109775 |
| C58 | H60 | 1.106597 |
| C58 | H59 | 1.109365 |
| C62 | H65 | 1.107875 |
| C62 | H63 | 1.110130 |
| C62 | H64 | 1.108070 |
Solvation input
| CPCM Dielectric | -0.01698477Eh |
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 | -1702.06548894 | Eh |
| Nuclear Repulsion | 3891.52369002 | Eh |
| Electronic Energy | -5593.58917896 | Eh |
| One Electron Energy | -10123.80096319 | Eh |
| Two Electron Energy | 4530.21178422 | Eh |
| Potential Energy | -3318.95547269 | Eh |
| Kinetic Energy | 1616.88998375 | Eh |
| Virial Ratio | 2.05267860 | |
| MP2 Energy | -1704.74354414 | Eh |
| Dispersion correction | -0.064614461 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30402 | 1.47922 | 1.78324 |
| y | 70.59190 | -68.55419 | 2.03770 |
| z | -66.02876 | 65.27565 | -0.75311 |
| μ [Debye] | 7.14393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.06548894 | Eh |
| CPCM Dielectric | -0.01698477 | Eh |
| Nuclear Repulsion | 3891.52369002 | Eh |
| MP2 Energy | -1704.74354414 | Eh |
| Dispersion correction | -0.064614461 | Eh |
Report data
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