GENERAL INFO
| Title: | /2c-pph3/2c-pph3-01-rxt 2c-pph3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2098 |
| 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 | O8 | 2.115904 |
| Pd1 | O2 | 1.988683 |
| Pd1 | P28 | 2.215716 |
| Pd1 | O4 | 2.185195 |
| O2 | H3 | 0.980337 |
| O4 | B7 | 1.540061 |
| O4 | H6 | 0.976970 |
| O5 | H26 | 0.970533 |
| O5 | B7 | 1.427055 |
| B7 | C9 | 1.614848 |
| B7 | O8 | 1.563138 |
| O8 | H27 | 0.978283 |
| C9 | C11 | 1.432165 |
| C9 | C10 | 1.393624 |
| C10 | H21 | 1.102208 |
| C10 | C14 | 1.425664 |
| C11 | H19 | 1.102573 |
| C11 | C12 | 1.386222 |
| C12 | H20 | 1.102124 |
| C12 | C13 | 1.425824 |
| C13 | C14 | 1.442795 |
| C13 | C18 | 1.425163 |
| C14 | C15 | 1.426342 |
| C15 | H24 | 1.101728 |
| C15 | C16 | 1.387764 |
| C16 | H25 | 1.100958 |
| C16 | C17 | 1.421716 |
| C17 | C18 | 1.387858 |
| C17 | H22 | 1.100960 |
| C18 | H23 | 1.101714 |
| P28 | C51 | 1.834150 |
| P28 | C29 | 1.830455 |
| P28 | C40 | 1.825144 |
| C29 | C30 | 1.413496 |
| C29 | C38 | 1.409477 |
| C30 | C32 | 1.401139 |
| C30 | H31 | 1.099503 |
| C32 | C34 | 1.405316 |
| C32 | H33 | 1.100651 |
| C34 | C36 | 1.403370 |
| C34 | H35 | 1.100695 |
| C36 | H37 | 1.100579 |
| C36 | C38 | 1.403560 |
| C38 | H39 | 1.100057 |
| C40 | C41 | 1.408700 |
| C40 | C49 | 1.408491 |
| C41 | H42 | 1.100840 |
| C41 | C43 | 1.402618 |
| C43 | C45 | 1.404584 |
| C43 | H44 | 1.100591 |
| C45 | C46 | 1.404485 |
| C45 | H48 | 1.100739 |
| C46 | H47 | 1.100435 |
| C46 | C49 | 1.401964 |
| C49 | H50 | 1.100460 |
| C51 | C60 | 1.408896 |
| C51 | C52 | 1.412078 |
| C52 | C54 | 1.399971 |
| C52 | H53 | 1.103066 |
| C54 | C56 | 1.404898 |
| C54 | H55 | 1.099596 |
| C56 | C58 | 1.402994 |
| C56 | H57 | 1.099877 |
| C58 | H59 | 1.100639 |
| C58 | C60 | 1.403825 |
| C60 | H61 | 1.099812 |
Solvation input
| CPCM Dielectric | -0.01847408Eh |
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 | -1872.97609851 | Eh |
| Nuclear Repulsion | 4260.59363056 | Eh |
| Electronic Energy | -6133.56972908 | Eh |
| One Electron Energy | -11097.90879755 | Eh |
| Two Electron Energy | 4964.33906847 | Eh |
| Potential Energy | -3660.31818410 | Eh |
| Kinetic Energy | 1787.34208559 | Eh |
| Virial Ratio | 2.04791137 | |
| MP2 Energy | -1875.82565059 | Eh |
| Dispersion correction | -0.062645264 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.80721 | 36.31500 | 1.50780 |
| y | -88.40083 | 86.87329 | -1.52753 |
| z | 97.80873 | -96.98564 | 0.82309 |
| μ [Debye] | 5.84297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.97609851 | Eh |
| CPCM Dielectric | -0.01847408 | Eh |
| Nuclear Repulsion | 4260.59363056 | Eh |
| MP2 Energy | -1875.82565059 | Eh |
| Dispersion correction | -0.062645264 | Eh |
Report data
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