GENERAL INFO
| Title: | /3a-pph3/3a-pph3-12-ts-rxt-t1/3a-pph3-12-ts-rxt-t1-orcasp 3a-pph3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5194 |
| 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 | 1.988554 |
| Pd1 | O4 | 2.087938 |
| Pd1 | P28 | 2.207375 |
| O2 | H3 | 0.979776 |
| O4 | H6 | 0.977039 |
| O4 | B7 | 1.596072 |
| O5 | H26 | 0.974324 |
| O5 | B7 | 1.428448 |
| B7 | C9 | 1.640022 |
| B7 | O8 | 1.461724 |
| O8 | H27 | 0.972645 |
| C9 | C10 | 1.403715 |
| C9 | C11 | 1.435060 |
| C10 | C14 | 1.432949 |
| C10 | H21 | 1.103660 |
| C11 | H19 | 1.102356 |
| C11 | C12 | 1.384717 |
| C12 | C13 | 1.430498 |
| C12 | H20 | 1.102452 |
| C13 | C18 | 1.424457 |
| C13 | C14 | 1.440956 |
| C14 | C15 | 1.423954 |
| C15 | C16 | 1.390132 |
| C15 | H24 | 1.100479 |
| C16 | H25 | 1.100696 |
| C16 | C17 | 1.419743 |
| C17 | H22 | 1.100756 |
| C17 | C18 | 1.389810 |
| C18 | H23 | 1.101904 |
| P28 | C51 | 1.830630 |
| P28 | C29 | 1.831441 |
| P28 | C40 | 1.835111 |
| C29 | C38 | 1.413592 |
| C29 | C30 | 1.409567 |
| C30 | C32 | 1.403610 |
| C30 | H31 | 1.100092 |
| C32 | H33 | 1.100544 |
| C32 | C34 | 1.403549 |
| C34 | C36 | 1.405308 |
| C34 | H35 | 1.100566 |
| C36 | C38 | 1.401516 |
| C36 | H37 | 1.100432 |
| C38 | H39 | 1.100130 |
| C40 | C49 | 1.408764 |
| C40 | C41 | 1.411243 |
| C41 | H42 | 1.102521 |
| C41 | C43 | 1.401779 |
| C43 | H44 | 1.100277 |
| C43 | C45 | 1.404740 |
| C45 | C46 | 1.404303 |
| C45 | H48 | 1.100653 |
| C46 | C49 | 1.403636 |
| C46 | H47 | 1.100605 |
| C49 | H50 | 1.100609 |
| C51 | C52 | 1.412331 |
| C51 | C60 | 1.410006 |
| C52 | H53 | 1.104456 |
| C52 | C54 | 1.401292 |
| C54 | H55 | 1.100681 |
| C54 | C56 | 1.405555 |
| C56 | C58 | 1.403606 |
| C56 | H57 | 1.100789 |
| C58 | C60 | 1.403738 |
| C58 | H59 | 1.100646 |
| C60 | H61 | 1.100083 |
Solvation input
| CPCM Dielectric | -0.01871503Eh |
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 | -1872.96091593 | Eh |
| Nuclear Repulsion | 4256.22265965 | Eh |
| Electronic Energy | -6129.18357558 | Eh |
| One Electron Energy | -11087.84401939 | Eh |
| Two Electron Energy | 4958.66044381 | Eh |
| Potential Energy | -3660.33974833 | Eh |
| Kinetic Energy | 1787.37883239 | Eh |
| Virial Ratio | 2.04788133 | |
| MP2 Energy | -1875.81327206 | Eh |
| Dispersion correction | -0.063061842 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.92736 | 21.82873 | -2.09862 |
| y | 73.74279 | -71.26156 | 2.48124 |
| z | -56.43581 | 54.88901 | -1.54680 |
| μ [Debye] | 9.14813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.96091593 | Eh |
| CPCM Dielectric | -0.01871503 | Eh |
| Nuclear Repulsion | 4256.22265965 | Eh |
| MP2 Energy | -1875.81327206 | Eh |
| Dispersion correction | -0.063061842 | Eh |
Report data
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