GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-orcasp 9e-pcbu3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2988 |
| 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 | P28 | 2.227466 |
| Pd1 | O2 | 2.133668 |
| Pd1 | O7 | 2.016565 |
| O2 | H4 | 0.976970 |
| O2 | B5 | 1.583206 |
| O3 | H27 | 0.971600 |
| O3 | B5 | 1.430881 |
| B5 | C9 | 1.642692 |
| B5 | O6 | 1.474578 |
| O6 | H26 | 0.975877 |
| O7 | H8 | 0.979577 |
| C9 | C10 | 1.404790 |
| C9 | C11 | 1.435660 |
| C10 | H21 | 1.102368 |
| C10 | C14 | 1.425911 |
| C11 | H19 | 1.100508 |
| C11 | C12 | 1.384917 |
| C12 | H20 | 1.102439 |
| C12 | C13 | 1.428480 |
| C13 | C14 | 1.443548 |
| C13 | C18 | 1.424708 |
| C14 | C15 | 1.426488 |
| C15 | H24 | 1.101577 |
| C15 | C16 | 1.387274 |
| C16 | C17 | 1.421675 |
| C16 | H25 | 1.100601 |
| C17 | C18 | 1.388466 |
| C17 | H22 | 1.100727 |
| C18 | H23 | 1.101632 |
| P28 | C51 | 1.843205 |
| P28 | C40 | 1.840402 |
| P28 | C29 | 1.844782 |
| C29 | H39 | 1.109475 |
| C29 | C36 | 1.557455 |
| C29 | C30 | 1.560130 |
| C30 | C31 | 1.551023 |
| C30 | H35 | 1.108221 |
| C30 | H34 | 1.109885 |
| C31 | C36 | 1.551574 |
| C31 | H33 | 1.107634 |
| C31 | H32 | 1.108296 |
| C36 | H38 | 1.107305 |
| C36 | H37 | 1.107186 |
| C40 | H47 | 1.111482 |
| C40 | C41 | 1.555346 |
| C40 | C48 | 1.556390 |
| C41 | H42 | 1.107432 |
| C41 | C44 | 1.550362 |
| C41 | H43 | 1.107619 |
| C44 | H45 | 1.108270 |
| C44 | C48 | 1.551473 |
| C44 | H46 | 1.108700 |
| C48 | H50 | 1.107835 |
| C48 | H49 | 1.108367 |
| C51 | H61 | 1.111189 |
| C51 | C52 | 1.558733 |
| C51 | C58 | 1.555433 |
| C52 | H57 | 1.108174 |
| C52 | H53 | 1.107145 |
| C52 | C54 | 1.550930 |
| C54 | C58 | 1.549589 |
| C54 | H55 | 1.107798 |
| C54 | H56 | 1.109273 |
| C58 | H59 | 1.109731 |
| C58 | H60 | 1.108401 |
Solvation input
| CPCM Dielectric | -0.01347097Eh |
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 | -1648.44918796 | Eh |
| Nuclear Repulsion | 3569.77258185 | Eh |
| Electronic Energy | -5218.22176981 | Eh |
| One Electron Energy | -9416.28862573 | Eh |
| Two Electron Energy | 4198.06685593 | Eh |
| Potential Energy | -3212.42173537 | Eh |
| Kinetic Energy | 1563.97254741 | Eh |
| Virial Ratio | 2.05401415 | |
| MP2 Energy | -1650.96485673 | Eh |
| Dispersion correction | -0.056164014 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.94241 | -48.06972 | -0.12731 |
| y | -93.41569 | 90.82611 | -2.58958 |
| z | 6.09948 | -6.21656 | -0.11708 |
| μ [Debye] | 6.59686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.44918796 | Eh |
| CPCM Dielectric | -0.01347097 | Eh |
| Nuclear Repulsion | 3569.77258185 | Eh |
| MP2 Energy | -1650.96485673 | Eh |
| Dispersion correction | -0.056164014 | Eh |
Report data
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