GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-01-rxt 9e-pcbu3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/471 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.115744 |
| Pd1 | O2 | 1.988549 |
| Pd1 | P28 | 2.224052 |
| Pd1 | O4 | 2.178505 |
| O2 | H3 | 0.979413 |
| O4 | H6 | 0.976763 |
| O4 | B7 | 1.534197 |
| O5 | B7 | 1.428374 |
| O5 | H26 | 0.970565 |
| B7 | C9 | 1.611274 |
| B7 | O8 | 1.568924 |
| O8 | H27 | 0.978575 |
| C9 | C11 | 1.431789 |
| C9 | C10 | 1.393765 |
| C10 | H21 | 1.102013 |
| C10 | C14 | 1.425729 |
| C11 | H19 | 1.102382 |
| C11 | C12 | 1.386600 |
| C12 | H20 | 1.102139 |
| C12 | C13 | 1.426389 |
| C13 | C18 | 1.425809 |
| C13 | C14 | 1.443197 |
| C14 | C15 | 1.426854 |
| C15 | H24 | 1.101661 |
| C15 | C16 | 1.387403 |
| C16 | C17 | 1.421903 |
| C16 | H25 | 1.100783 |
| C17 | C18 | 1.387483 |
| C17 | H22 | 1.100772 |
| C18 | H23 | 1.101730 |
| P28 | C29 | 1.844086 |
| P28 | C40 | 1.843804 |
| P28 | C51 | 1.836682 |
| C29 | H39 | 1.110955 |
| C29 | C36 | 1.559689 |
| C29 | C30 | 1.555120 |
| C30 | H35 | 1.108071 |
| C30 | C31 | 1.551129 |
| C30 | H34 | 1.108532 |
| C31 | H33 | 1.108422 |
| C31 | H32 | 1.107622 |
| C31 | C36 | 1.551338 |
| C36 | H38 | 1.107489 |
| C36 | H37 | 1.106473 |
| C40 | H47 | 1.111708 |
| C40 | C48 | 1.555719 |
| C40 | C41 | 1.558017 |
| C41 | H42 | 1.108281 |
| C41 | H43 | 1.107457 |
| C41 | C44 | 1.549650 |
| C44 | H45 | 1.107587 |
| C44 | C48 | 1.552093 |
| C44 | H46 | 1.108792 |
| C48 | H49 | 1.109443 |
| C48 | H50 | 1.108235 |
| C51 | C58 | 1.558192 |
| C51 | C52 | 1.557071 |
| C51 | H61 | 1.108517 |
| C52 | C54 | 1.552431 |
| C52 | H57 | 1.107338 |
| C52 | H53 | 1.108363 |
| C54 | C58 | 1.551949 |
| C54 | H56 | 1.107605 |
| C54 | H55 | 1.108589 |
| C58 | H59 | 1.109968 |
| C58 | H60 | 1.108101 |
Solvation input
| CPCM Dielectric | -0.01332820Eh |
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 | -1648.48074778 | Eh |
| Nuclear Repulsion | 3509.68553375 | Eh |
| Electronic Energy | -5158.16628153 | Eh |
| One Electron Energy | -9296.49127136 | Eh |
| Two Electron Energy | 4138.32498982 | Eh |
| Potential Energy | -3212.36684963 | Eh |
| Kinetic Energy | 1563.88610185 | Eh |
| Virial Ratio | 2.05409259 | |
| MP2 Energy | -1650.9921182 | Eh |
| Dispersion correction | -0.054516018 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.17350 | 35.84642 | 1.67292 |
| y | -58.59735 | 57.09865 | -1.49870 |
| z | 94.60738 | -93.76129 | 0.84609 |
| μ [Debye] | 6.10064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.48074778 | Eh |
| CPCM Dielectric | -0.0133282 | Eh |
| Nuclear Repulsion | 3509.68553375 | Eh |
| MP2 Energy | -1650.9921182 | Eh |
| Dispersion correction | -0.054516018 | Eh |
Report data
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