GENERAL INFO
| Title: | /3a-pph3/3a-pph3-21-t4/3a-pph3-21-t4-orcasp 3a-pph3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5176 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.261077 |
| Pd1 | O2 | 2.031845 |
| Pd1 | O4 | 2.008094 |
| Pd1 | C8 | 2.301963 |
| Pd1 | C7 | 2.362365 |
| O2 | H3 | 0.977903 |
| O4 | H6 | 0.976578 |
| H5 | C7 | 1.099980 |
| C7 | C8 | 1.412177 |
| C7 | C9 | 1.433623 |
| C8 | C12 | 1.441329 |
| C8 | H19 | 1.100017 |
| C9 | H17 | 1.100308 |
| C9 | C10 | 1.382706 |
| C10 | H18 | 1.101401 |
| C10 | C11 | 1.436424 |
| C11 | C16 | 1.420334 |
| C11 | C12 | 1.437323 |
| C12 | C13 | 1.419178 |
| C13 | H22 | 1.101067 |
| C13 | C14 | 1.391588 |
| C14 | H23 | 1.100630 |
| C14 | C15 | 1.417275 |
| C15 | H20 | 1.100579 |
| C15 | C16 | 1.390906 |
| C16 | H21 | 1.101110 |
| P24 | C25 | 1.832349 |
| P24 | C47 | 1.832296 |
| P24 | C36 | 1.836558 |
| C25 | C26 | 1.408563 |
| C25 | C34 | 1.409588 |
| C26 | H27 | 1.099925 |
| C26 | C28 | 1.402269 |
| C28 | H29 | 1.100682 |
| C28 | C30 | 1.403786 |
| C30 | H31 | 1.100883 |
| C30 | C32 | 1.405185 |
| C32 | C34 | 1.402509 |
| C32 | H33 | 1.100672 |
| C34 | H35 | 1.101058 |
| C36 | C37 | 1.409454 |
| C36 | C45 | 1.411255 |
| C37 | C39 | 1.404105 |
| C37 | H38 | 1.100259 |
| C39 | C41 | 1.403595 |
| C39 | H40 | 1.100769 |
| C41 | C42 | 1.405482 |
| C41 | H44 | 1.100903 |
| C42 | H43 | 1.100952 |
| C42 | C45 | 1.401453 |
| C45 | H46 | 1.106473 |
| C47 | C48 | 1.415116 |
| C47 | C56 | 1.409117 |
| C48 | C50 | 1.402090 |
| C48 | H49 | 1.099783 |
| C50 | C52 | 1.404974 |
| C50 | H51 | 1.100482 |
| C52 | H53 | 1.100621 |
| C52 | C54 | 1.403468 |
| C54 | H55 | 1.100610 |
| C54 | C56 | 1.403857 |
| C56 | H57 | 1.100109 |
Solvation input
| CPCM Dielectric | -0.01780972Eh |
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 | -1697.32382042 | Eh |
| Nuclear Repulsion | 3645.47291605 | Eh |
| Electronic Energy | -5342.79673647 | Eh |
| One Electron Energy | -9627.49080382 | Eh |
| Two Electron Energy | 4284.69406735 | Eh |
| Potential Energy | -3309.48623261 | Eh |
| Kinetic Energy | 1612.16241220 | Eh |
| Virial Ratio | 2.05282434 | |
| MP2 Energy | -1699.92544879 | Eh |
| Dispersion correction | -0.057305347 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.02296 | -69.08215 | 0.94081 |
| y | -43.13859 | 42.70006 | -0.43853 |
| z | -48.24731 | 47.58971 | -0.65760 |
| μ [Debye] | 3.12328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.32382042 | Eh |
| CPCM Dielectric | -0.01780972 | Eh |
| Nuclear Repulsion | 3645.47291605 | Eh |
| MP2 Energy | -1699.92544879 | Eh |
| Dispersion correction | -0.057305347 | Eh |
Report data
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