GENERAL INFO
| Title: | /2c-pph3/2c-pph3-02-ts-rxt-c1 2c-pph3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2096 |
| 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 | P28 | 2.206116 |
| Pd1 | O7 | 2.017023 |
| Pd1 | O2 | 2.142121 |
| O2 | B5 | 1.573464 |
| O2 | H4 | 0.976335 |
| O3 | B5 | 1.431790 |
| O3 | H27 | 0.971711 |
| B5 | C9 | 1.647164 |
| B5 | O6 | 1.478865 |
| O6 | H26 | 0.976050 |
| O7 | H8 | 0.979677 |
| C9 | C10 | 1.406845 |
| C9 | C11 | 1.435302 |
| C10 | H21 | 1.102349 |
| C10 | C14 | 1.427618 |
| C11 | H19 | 1.099707 |
| C11 | C12 | 1.383224 |
| C12 | C13 | 1.427807 |
| C12 | H20 | 1.101409 |
| C13 | C18 | 1.424610 |
| C13 | C14 | 1.442999 |
| C14 | C15 | 1.426686 |
| C15 | H24 | 1.101593 |
| C15 | C16 | 1.388474 |
| C16 | H25 | 1.100908 |
| C16 | C17 | 1.421811 |
| C17 | C18 | 1.388760 |
| C17 | H22 | 1.100780 |
| C18 | H23 | 1.101543 |
| P28 | C51 | 1.831869 |
| P28 | C29 | 1.830256 |
| P28 | C40 | 1.833936 |
| C29 | C38 | 1.407737 |
| C29 | C30 | 1.412112 |
| C30 | C32 | 1.400710 |
| C30 | H31 | 1.101640 |
| C32 | H33 | 1.100464 |
| C32 | C34 | 1.405291 |
| C34 | C36 | 1.403609 |
| C34 | H35 | 1.100721 |
| C36 | H37 | 1.100562 |
| C36 | C38 | 1.403773 |
| C38 | H39 | 1.099761 |
| C40 | C41 | 1.411723 |
| C40 | C49 | 1.410385 |
| C41 | C43 | 1.402263 |
| C41 | H42 | 1.105858 |
| C43 | H44 | 1.100778 |
| C43 | C45 | 1.404970 |
| C45 | C47 | 1.404123 |
| C45 | H46 | 1.100865 |
| C47 | H48 | 1.100658 |
| C47 | C49 | 1.403159 |
| C49 | H50 | 1.100093 |
| C51 | C52 | 1.411717 |
| C51 | C60 | 1.408852 |
| C52 | H59 | 1.100391 |
| C52 | C53 | 1.401247 |
| C53 | H54 | 1.100431 |
| C53 | C55 | 1.405132 |
| C55 | C57 | 1.404176 |
| C55 | H56 | 1.100682 |
| C57 | H58 | 1.100578 |
| C57 | C60 | 1.403835 |
| C60 | H61 | 1.100214 |
Solvation input
| CPCM Dielectric | -0.01835121Eh |
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 | -1872.94913938 | Eh |
| Nuclear Repulsion | 4325.01053577 | Eh |
| Electronic Energy | -6197.95967515 | Eh |
| One Electron Energy | -11225.66394230 | Eh |
| Two Electron Energy | 5027.70426714 | Eh |
| Potential Energy | -3660.37323899 | Eh |
| Kinetic Energy | 1787.42409961 | Eh |
| Virial Ratio | 2.04784821 | |
| MP2 Energy | -1875.80496661 | Eh |
| Dispersion correction | -0.064847473 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.55640 | 15.68356 | 1.12716 |
| y | 103.99753 | -101.05988 | 2.93765 |
| z | -71.68146 | 70.33474 | -1.34672 |
| μ [Debye] | 8.69946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.94913938 | Eh |
| CPCM Dielectric | -0.01835121 | Eh |
| Nuclear Repulsion | 4325.01053577 | Eh |
| MP2 Energy | -1875.80496661 | Eh |
| Dispersion correction | -0.064847473 | Eh |
Report data
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