GENERAL INFO
| Title: | /2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2094 |
| 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 | O2 | 1.979822 |
| Pd1 | P28 | 2.243881 |
| Pd1 | C10 | 2.335470 |
| Pd1 | O4 | 2.122335 |
| Pd1 | C9 | 2.244580 |
| O2 | H3 | 0.977134 |
| O4 | B7 | 1.589603 |
| O4 | H6 | 0.978721 |
| O5 | B7 | 1.447227 |
| O5 | H27 | 0.973113 |
| B7 | O8 | 1.435413 |
| B7 | C9 | 1.656695 |
| O8 | H26 | 0.971340 |
| C9 | C11 | 1.445451 |
| C9 | C10 | 1.423021 |
| C10 | H21 | 1.104015 |
| C10 | C14 | 1.442555 |
| C11 | C12 | 1.376946 |
| C11 | H19 | 1.100492 |
| C12 | C13 | 1.438061 |
| C12 | H20 | 1.102038 |
| C13 | C14 | 1.436001 |
| C13 | C18 | 1.419592 |
| C14 | C15 | 1.418845 |
| C15 | C16 | 1.392453 |
| C15 | H24 | 1.101621 |
| C16 | C17 | 1.415392 |
| C16 | H25 | 1.100704 |
| C17 | H22 | 1.100719 |
| C17 | C18 | 1.392118 |
| C18 | H23 | 1.101055 |
| P28 | C51 | 1.849225 |
| P28 | C40 | 1.837286 |
| P28 | C29 | 1.830232 |
| C29 | C38 | 1.408274 |
| C29 | C30 | 1.412059 |
| C30 | C31 | 1.400560 |
| C30 | H37 | 1.100992 |
| C31 | C33 | 1.403967 |
| C31 | H32 | 1.099578 |
| C33 | C35 | 1.402689 |
| C33 | H34 | 1.100416 |
| C35 | H36 | 1.100586 |
| C35 | C38 | 1.403141 |
| C38 | H39 | 1.098931 |
| C40 | C49 | 1.413763 |
| C40 | C41 | 1.408609 |
| C41 | H42 | 1.104082 |
| C41 | C43 | 1.405259 |
| C43 | C45 | 1.402145 |
| C43 | H44 | 1.100513 |
| C45 | H46 | 1.100864 |
| C45 | C47 | 1.405858 |
| C47 | C49 | 1.400920 |
| C47 | H48 | 1.100650 |
| C49 | H50 | 1.100977 |
| C51 | C60 | 1.408639 |
| C51 | C52 | 1.415601 |
| C52 | C54 | 1.402172 |
| C52 | H53 | 1.099553 |
| C54 | H55 | 1.100411 |
| C54 | C56 | 1.404176 |
| C56 | H59 | 1.100500 |
| C56 | C57 | 1.403045 |
| C57 | H58 | 1.100561 |
| C57 | C60 | 1.403728 |
| C60 | H61 | 1.099216 |
Solvation input
| CPCM Dielectric | -0.01986213Eh |
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 | -1872.95601599 | Eh |
| Nuclear Repulsion | 4361.21738575 | Eh |
| Electronic Energy | -6234.17340173 | Eh |
| One Electron Energy | -11297.76953083 | Eh |
| Two Electron Energy | 5063.59612910 | Eh |
| Potential Energy | -3660.30553311 | Eh |
| Kinetic Energy | 1787.34951712 | Eh |
| Virial Ratio | 2.04789578 | |
| MP2 Energy | -1875.82255875 | Eh |
| Dispersion correction | -0.065738384 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.82496 | 8.16121 | -1.66375 |
| y | 125.55078 | -121.75400 | 3.79679 |
| z | -8.35429 | 9.14299 | 0.78870 |
| μ [Debye] | 10.72557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.95601599 | Eh |
| CPCM Dielectric | -0.01986213 | Eh |
| Nuclear Repulsion | 4361.21738575 | Eh |
| MP2 Energy | -1875.82255875 | Eh |
| Dispersion correction | -0.065738384 | Eh |
Report data
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