GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-77-ts-hc2-hc3 2j-ptbu3-77-ts-hc2-hc3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1588 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H44BO3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C21 | 2.168188 |
| Pd1 | C2 | 1.986593 |
| Pd1 | P43 | 2.377009 |
| Pd1 | O38 | 2.226333 |
| C2 | C3 | 1.391981 |
| C2 | C4 | 1.429072 |
| C3 | C7 | 1.425663 |
| C3 | H14 | 1.101421 |
| C4 | H12 | 1.101631 |
| C4 | C5 | 1.389332 |
| C5 | C6 | 1.424581 |
| C5 | H13 | 1.102238 |
| C6 | C7 | 1.443120 |
| C6 | C11 | 1.425189 |
| C7 | C8 | 1.426772 |
| C8 | H17 | 1.101150 |
| C8 | C9 | 1.386601 |
| C9 | C10 | 1.421965 |
| C9 | H18 | 1.100835 |
| C10 | C11 | 1.387359 |
| C10 | H15 | 1.100677 |
| C11 | H16 | 1.101746 |
| O19 | B20 | 1.410876 |
| O19 | H42 | 0.974055 |
| B20 | O40 | 1.402790 |
| B20 | O38 | 1.480505 |
| C21 | C36 | 1.437940 |
| C21 | C22 | 1.399394 |
| C22 | H35 | 1.102116 |
| C22 | C23 | 1.422513 |
| C23 | C24 | 1.426067 |
| C23 | C32 | 1.443518 |
| C24 | H31 | 1.101152 |
| C24 | C25 | 1.386793 |
| C25 | C26 | 1.420940 |
| C25 | H30 | 1.100416 |
| C26 | C28 | 1.388756 |
| C26 | H27 | 1.100776 |
| C28 | C32 | 1.423469 |
| C28 | H29 | 1.101597 |
| C32 | C33 | 1.428761 |
| C33 | C36 | 1.384613 |
| C33 | H34 | 1.102272 |
| C36 | H37 | 1.103526 |
| O38 | H39 | 0.975717 |
| O40 | H41 | 0.972676 |
| P43 | C57 | 1.946083 |
| P43 | C70 | 1.944509 |
| P43 | C44 | 1.948246 |
| C44 | C53 | 1.543212 |
| C44 | C45 | 1.542154 |
| C44 | C49 | 1.540632 |
| C45 | H47 | 1.104948 |
| C45 | H48 | 1.105714 |
| C45 | H46 | 1.110352 |
| C49 | H52 | 1.103952 |
| C49 | H51 | 1.110971 |
| C49 | H50 | 1.106030 |
| C53 | H55 | 1.102204 |
| C53 | H56 | 1.110629 |
| C53 | H54 | 1.103319 |
| C57 | C58 | 1.544988 |
| C57 | C66 | 1.542217 |
| C57 | C62 | 1.538679 |
| C58 | H61 | 1.110692 |
| C58 | H60 | 1.108608 |
| C58 | H59 | 1.103742 |
| C62 | H65 | 1.105879 |
| C62 | H64 | 1.111056 |
| C62 | H63 | 1.105312 |
| C66 | H67 | 1.110717 |
| C66 | H68 | 1.106341 |
| C66 | H69 | 1.105959 |
| C70 | C71 | 1.539390 |
| C70 | C75 | 1.541032 |
| C70 | C79 | 1.542987 |
| C71 | H74 | 1.111272 |
| C71 | H72 | 1.103980 |
| C71 | H73 | 1.105582 |
| C75 | H78 | 1.108584 |
| C75 | H76 | 1.110597 |
| C75 | H77 | 1.104840 |
| C79 | H82 | 1.110699 |
| C79 | H81 | 1.108797 |
| C79 | H80 | 1.102684 |
Solvation input
| CPCM Dielectric | -0.01959458Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.46699384 | Eh |
| Nuclear Repulsion | 5252.04123342 | Eh |
| Electronic Energy | -7212.50822726 | Eh |
| One Electron Energy | -13190.37589874 | Eh |
| Two Electron Energy | 5977.86767148 | Eh |
| Potential Energy | -3834.78696009 | Eh |
| Kinetic Energy | 1874.31996624 | Eh |
| Virial Ratio | 2.04596175 | |
| MP2 Energy | -1963.64903385 | Eh |
| Dispersion correction | -0.081129922 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.11601 | 9.15430 | 2.03829 |
| y | -69.06074 | 66.94329 | -2.11745 |
| z | -17.17154 | 17.61255 | 0.44100 |
| μ [Debye] | 7.55419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.46699384 | Eh |
| CPCM Dielectric | -0.01959458 | Eh |
| Nuclear Repulsion | 5252.04123342 | Eh |
| MP2 Energy | -1963.64903385 | Eh |
| Dispersion correction | -0.081129922 | Eh |
Report data
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