GENERAL INFO
| Title: | /3a-pph3/3a-pph3-20-ts-t3-t4/3a-pph3-20-ts-t3-t4-orcasp 3a-pph3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5178 |
| 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 | O4 | 2.119328 |
| Pd1 | H5 | 1.942898 |
| Pd1 | C7 | 2.199223 |
| Pd1 | P24 | 2.273188 |
| Pd1 | O2 | 1.995737 |
| O2 | H3 | 0.978905 |
| O4 | H5 | 1.287782 |
| O4 | H6 | 0.979397 |
| H5 | C7 | 1.383610 |
| C7 | C9 | 1.435077 |
| C7 | C8 | 1.399412 |
| C8 | C12 | 1.424629 |
| C8 | H19 | 1.103256 |
| C9 | H17 | 1.101784 |
| C9 | C10 | 1.385418 |
| C10 | H18 | 1.101937 |
| C10 | C11 | 1.428112 |
| C11 | C16 | 1.425026 |
| C11 | C12 | 1.444575 |
| C12 | C13 | 1.426777 |
| C13 | H22 | 1.101419 |
| C13 | C14 | 1.386495 |
| C14 | C15 | 1.421833 |
| C14 | H23 | 1.100560 |
| C15 | C16 | 1.387706 |
| C15 | H20 | 1.100733 |
| C16 | H21 | 1.101366 |
| P24 | C25 | 1.831702 |
| P24 | C47 | 1.834519 |
| P24 | C36 | 1.836277 |
| C25 | C26 | 1.408738 |
| C25 | C34 | 1.408717 |
| C26 | H27 | 1.100716 |
| C26 | C28 | 1.401696 |
| C28 | C30 | 1.404551 |
| C28 | H29 | 1.100527 |
| C30 | H31 | 1.100763 |
| C30 | C32 | 1.404123 |
| C32 | C34 | 1.403269 |
| C32 | H33 | 1.100687 |
| C34 | H35 | 1.100746 |
| C36 | C37 | 1.408362 |
| C36 | C45 | 1.412273 |
| C37 | C39 | 1.404458 |
| C37 | H38 | 1.100485 |
| C39 | H40 | 1.100771 |
| C39 | C41 | 1.403561 |
| C41 | C42 | 1.405933 |
| C41 | H44 | 1.100881 |
| C42 | C45 | 1.401300 |
| C42 | H43 | 1.100925 |
| C45 | H46 | 1.105945 |
| C47 | C48 | 1.413370 |
| C47 | C56 | 1.409946 |
| C48 | C50 | 1.402552 |
| C48 | H49 | 1.100778 |
| C50 | H51 | 1.100753 |
| C50 | C52 | 1.404710 |
| C52 | H53 | 1.100759 |
| C52 | C54 | 1.403931 |
| C54 | C56 | 1.403396 |
| C54 | H55 | 1.100741 |
| C56 | H57 | 1.100216 |
Solvation input
| CPCM Dielectric | -0.01687361Eh |
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 | -1697.28548272 | Eh |
| Nuclear Repulsion | 3457.69734663 | Eh |
| Electronic Energy | -5154.98282935 | Eh |
| One Electron Energy | -9251.53967338 | Eh |
| Two Electron Energy | 4096.55684403 | Eh |
| Potential Energy | -3309.39869588 | Eh |
| Kinetic Energy | 1612.11321316 | Eh |
| Virial Ratio | 2.05283268 | |
| MP2 Energy | -1699.88415758 | Eh |
| Dispersion correction | -0.053997820 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.86152 | -20.93212 | 0.92940 |
| y | -36.56062 | 35.52942 | -1.03119 |
| z | -29.92550 | 30.17938 | 0.25388 |
| μ [Debye] | 3.58709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.28548272 | Eh |
| CPCM Dielectric | -0.01687361 | Eh |
| Nuclear Repulsion | 3457.69734663 | Eh |
| MP2 Energy | -1699.88415758 | Eh |
| Dispersion correction | -0.053997820 | Eh |
Report data
This HTML file
