GENERAL INFO
| Title: | /2c-pph3/2c-pph3-14-ts-t1-t2 2c-pph3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2072 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.140368 |
| Pd1 | O2 | 1.990688 |
| Pd1 | O4 | 2.099228 |
| Pd1 | P28 | 2.278205 |
| O2 | H3 | 0.978529 |
| O4 | B7 | 1.501725 |
| O4 | H6 | 0.979089 |
| O5 | B7 | 1.406775 |
| O5 | H27 | 0.971345 |
| B7 | O8 | 1.408847 |
| O8 | H26 | 0.972990 |
| C9 | C11 | 1.435397 |
| C9 | C10 | 1.403774 |
| C10 | C14 | 1.424579 |
| C10 | H21 | 1.104735 |
| C11 | C12 | 1.384218 |
| C11 | H19 | 1.101010 |
| C12 | H20 | 1.102091 |
| C12 | C13 | 1.428698 |
| C13 | C18 | 1.424340 |
| C13 | C14 | 1.444520 |
| C14 | C15 | 1.426948 |
| C15 | H24 | 1.101615 |
| C15 | C16 | 1.386708 |
| C16 | H25 | 1.100614 |
| C16 | C17 | 1.421726 |
| C17 | C18 | 1.388201 |
| C17 | H22 | 1.100728 |
| C18 | H23 | 1.101397 |
| P28 | C40 | 1.836459 |
| P28 | C29 | 1.830639 |
| P28 | C51 | 1.834022 |
| C29 | C30 | 1.408628 |
| C29 | C38 | 1.409490 |
| C30 | H31 | 1.100755 |
| C30 | C32 | 1.403003 |
| C32 | H33 | 1.100668 |
| C32 | C34 | 1.404408 |
| C34 | H35 | 1.100770 |
| C34 | C36 | 1.404505 |
| C36 | C38 | 1.402102 |
| C36 | H37 | 1.100470 |
| C38 | H39 | 1.101577 |
| C40 | C41 | 1.409368 |
| C40 | C49 | 1.413865 |
| C41 | C43 | 1.403989 |
| C41 | H42 | 1.100191 |
| C43 | C45 | 1.403382 |
| C43 | H44 | 1.100645 |
| C45 | C46 | 1.405340 |
| C45 | H48 | 1.100553 |
| C46 | H47 | 1.100573 |
| C46 | C49 | 1.401756 |
| C49 | H50 | 1.101128 |
| C51 | C60 | 1.409278 |
| C51 | C52 | 1.411905 |
| C52 | H53 | 1.106867 |
| C52 | C54 | 1.402012 |
| C54 | C56 | 1.405522 |
| C54 | H55 | 1.100885 |
| C56 | H57 | 1.100903 |
| C56 | C58 | 1.404026 |
| C58 | H59 | 1.100798 |
| C58 | C60 | 1.403981 |
| C60 | H61 | 1.100729 |
Solvation input
| CPCM Dielectric | -0.01919788Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1872.95953521 | Eh |
| Nuclear Repulsion | 4086.42472703 | Eh |
| Electronic Energy | -5959.38426224 | Eh |
| One Electron Energy | -10749.03087190 | Eh |
| Two Electron Energy | 4789.64660966 | Eh |
| Potential Energy | -3660.24309228 | Eh |
| Kinetic Energy | 1787.28355708 | Eh |
| Virial Ratio | 2.04793642 | |
| MP2 Energy | -1875.80905574 | Eh |
| Dispersion correction | -0.059116589 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.45128 | -30.60854 | 1.84275 |
| y | 12.21048 | -11.20643 | 1.00405 |
| z | -28.45509 | 28.30823 | -0.14686 |
| μ [Debye] | 5.34710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.95953521 | Eh |
| CPCM Dielectric | -0.01919788 | Eh |
| Nuclear Repulsion | 4086.42472703 | Eh |
| MP2 Energy | -1875.80905574 | Eh |
| Dispersion correction | -0.059116589 | Eh |
Report data
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