GENERAL INFO
| Title: | /3a-pph3/3a-pph3-23-ts-c5-c6/3a-pph3-23-ts-c5-c6-orcasp 3a-pph3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5172 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.243740 |
| Pd1 | O2 | 2.126591 |
| Pd1 | O27 | 2.039791 |
| Pd1 | C10 | 2.164461 |
| O2 | H3 | 1.001590 |
| O2 | B4 | 1.527570 |
| B4 | O5 | 1.435984 |
| B4 | O7 | 1.526051 |
| B4 | O6 | 1.456771 |
| O5 | H29 | 0.971367 |
| O6 | H30 | 0.972858 |
| O7 | H9 | 0.977208 |
| H8 | C10 | 1.307380 |
| C10 | C11 | 1.403196 |
| C10 | C12 | 1.438260 |
| C11 | C15 | 1.423782 |
| C11 | H22 | 1.102993 |
| C12 | C13 | 1.381223 |
| C12 | H20 | 1.101518 |
| C13 | C14 | 1.428096 |
| C13 | H21 | 1.101072 |
| C14 | C19 | 1.423620 |
| C14 | C15 | 1.444059 |
| C15 | C16 | 1.427238 |
| C16 | H25 | 1.101357 |
| C16 | C17 | 1.386837 |
| C17 | H26 | 1.100481 |
| C17 | C18 | 1.422172 |
| C18 | C19 | 1.388226 |
| C18 | H23 | 1.100782 |
| C19 | H24 | 1.101246 |
| O27 | H28 | 0.983173 |
| P31 | C32 | 1.839239 |
| P31 | C54 | 1.844467 |
| P31 | C43 | 1.837371 |
| C32 | C33 | 1.410626 |
| C32 | C41 | 1.410328 |
| C33 | C35 | 1.401900 |
| C33 | H34 | 1.100885 |
| C35 | H36 | 1.100664 |
| C35 | C37 | 1.405290 |
| C37 | H38 | 1.100772 |
| C37 | C39 | 1.403235 |
| C39 | C41 | 1.404153 |
| C39 | H40 | 1.100589 |
| C41 | H42 | 1.104603 |
| C43 | C52 | 1.411213 |
| C43 | C44 | 1.407031 |
| C44 | H45 | 1.099845 |
| C44 | C46 | 1.404408 |
| C46 | H47 | 1.100728 |
| C46 | C48 | 1.402779 |
| C48 | H51 | 1.100601 |
| C48 | C49 | 1.405245 |
| C49 | C52 | 1.399640 |
| C49 | H50 | 1.100229 |
| C52 | H53 | 1.100922 |
| C54 | C63 | 1.411967 |
| C54 | C55 | 1.411516 |
| C55 | C57 | 1.402742 |
| C55 | H56 | 1.106779 |
| C57 | H58 | 1.100903 |
| C57 | C59 | 1.404297 |
| C59 | H60 | 1.100939 |
| C59 | C61 | 1.403647 |
| C61 | C63 | 1.403294 |
| C61 | H62 | 1.100790 |
| C63 | H64 | 1.099761 |
Solvation input
| CPCM Dielectric | -0.01828097Eh |
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 | -1949.20577378 | Eh |
| Nuclear Repulsion | 4515.36590610 | Eh |
| Electronic Energy | -6464.57167988 | Eh |
| One Electron Energy | -11711.24511374 | Eh |
| Two Electron Energy | 5246.67343386 | Eh |
| Potential Energy | -3812.57126335 | Eh |
| Kinetic Energy | 1863.36548957 | Eh |
| Virial Ratio | 2.04606734 | |
| MP2 Energy | -1952.1908364 | Eh |
| Dispersion correction | -0.065155838 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.21487 | -51.37719 | 1.83768 |
| y | 85.82473 | -82.91129 | 2.91344 |
| z | -54.68294 | 53.55374 | -1.12921 |
| μ [Debye] | 9.21391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.20577378 | Eh |
| CPCM Dielectric | -0.01828097 | Eh |
| Nuclear Repulsion | 4515.3659061 | Eh |
| MP2 Energy | -1952.1908364 | Eh |
| Dispersion correction | -0.065155838 | Eh |
Report data
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