GENERAL INFO
| Title: | /3a-pph3/3a-pph3-19-t3/3a-pph3-19-t3-orcasp 3a-pph3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5180 |
| 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 | O2 | 1.987500 |
| Pd1 | C7 | 2.014626 |
| Pd1 | P24 | 2.369541 |
| Pd1 | O4 | 2.184927 |
| O2 | H3 | 0.977860 |
| O4 | H5 | 0.978491 |
| O4 | H6 | 0.984094 |
| C7 | C9 | 1.432096 |
| C7 | C8 | 1.395348 |
| C8 | C12 | 1.428218 |
| C8 | H19 | 1.102968 |
| C9 | H17 | 1.102251 |
| C9 | C10 | 1.389067 |
| C10 | H18 | 1.102568 |
| C10 | C11 | 1.425443 |
| C11 | C16 | 1.425861 |
| C11 | C12 | 1.443447 |
| C12 | C13 | 1.426847 |
| C13 | C14 | 1.387133 |
| C13 | H22 | 1.101637 |
| C14 | H23 | 1.100923 |
| C14 | C15 | 1.421938 |
| C15 | H20 | 1.100743 |
| C15 | C16 | 1.387324 |
| C16 | H21 | 1.101749 |
| P24 | C25 | 1.839705 |
| P24 | C47 | 1.836459 |
| P24 | C36 | 1.836353 |
| C25 | C26 | 1.411326 |
| C25 | C34 | 1.409878 |
| C26 | C28 | 1.403827 |
| C26 | H27 | 1.106548 |
| C28 | H29 | 1.100849 |
| C28 | C30 | 1.404080 |
| C30 | C32 | 1.405097 |
| C30 | H31 | 1.100904 |
| C32 | H33 | 1.100883 |
| C32 | C34 | 1.402549 |
| C34 | H35 | 1.101165 |
| C36 | C45 | 1.410687 |
| C36 | C37 | 1.410266 |
| C37 | H38 | 1.101072 |
| C37 | C39 | 1.402184 |
| C39 | H40 | 1.100854 |
| C39 | C41 | 1.405499 |
| C41 | C42 | 1.403686 |
| C41 | H44 | 1.100894 |
| C42 | C45 | 1.403926 |
| C42 | H43 | 1.100756 |
| C45 | H46 | 1.105632 |
| C47 | C48 | 1.411834 |
| C47 | C56 | 1.417096 |
| C48 | C50 | 1.403184 |
| C48 | H49 | 1.100235 |
| C50 | C52 | 1.404062 |
| C50 | H51 | 1.100632 |
| C52 | C54 | 1.404747 |
| C52 | H53 | 1.100273 |
| C54 | C56 | 1.404891 |
| C54 | H55 | 1.100829 |
| C56 | H57 | 1.101861 |
Solvation input
| CPCM Dielectric | -0.01842871Eh |
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 | -1697.32457217 | Eh |
| Nuclear Repulsion | 3444.04466677 | Eh |
| Electronic Energy | -5141.36923894 | Eh |
| One Electron Energy | -9224.39905434 | Eh |
| Two Electron Energy | 4083.02981540 | Eh |
| Potential Energy | -3309.50657255 | Eh |
| Kinetic Energy | 1612.18200038 | Eh |
| Virial Ratio | 2.05281201 | |
| MP2 Energy | -1699.91776599 | Eh |
| Dispersion correction | -0.054413848 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.07598 | -31.61290 | 1.46308 |
| y | -32.96694 | 30.86446 | -2.10248 |
| z | -5.48208 | 7.78086 | 2.29877 |
| μ [Debye] | 8.74814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.32457217 | Eh |
| CPCM Dielectric | -0.01842871 | Eh |
| Nuclear Repulsion | 3444.04466677 | Eh |
| MP2 Energy | -1699.91776599 | Eh |
| Dispersion correction | -0.054413848 | Eh |
Report data
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