GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-07-ts-c2-c3 2e-pipr3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1974 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.969801 |
| Pd1 | O7 | 2.189106 |
| Pd1 | P31 | 2.228330 |
| O2 | B4 | 1.493706 |
| O2 | H3 | 0.974113 |
| B4 | O7 | 1.546903 |
| B4 | O6 | 1.479248 |
| B4 | O5 | 1.429223 |
| O5 | H29 | 0.971577 |
| O6 | H30 | 0.973452 |
| O7 | H8 | 0.975940 |
| O9 | H10 | 0.977124 |
| O9 | H11 | 1.005973 |
| H12 | C14 | 1.100381 |
| H13 | C15 | 1.102220 |
| C14 | C17 | 1.431176 |
| C14 | C15 | 1.387827 |
| C15 | C18 | 1.425687 |
| H16 | C19 | 1.101660 |
| C17 | C20 | 1.393648 |
| C18 | C19 | 1.425316 |
| C18 | C21 | 1.442872 |
| C19 | C22 | 1.387616 |
| C20 | C21 | 1.428639 |
| C20 | H24 | 1.100580 |
| C21 | C25 | 1.426830 |
| C22 | C26 | 1.421610 |
| C22 | H23 | 1.100619 |
| C25 | C26 | 1.387342 |
| C25 | H27 | 1.101748 |
| C26 | H28 | 1.100864 |
| P31 | C52 | 1.880256 |
| P31 | C32 | 1.880243 |
| P31 | C42 | 1.879351 |
| C32 | C33 | 1.535453 |
| C32 | H41 | 1.111982 |
| C32 | C37 | 1.532309 |
| C33 | H35 | 1.106742 |
| C33 | H34 | 1.109530 |
| C33 | H36 | 1.109914 |
| C37 | H38 | 1.108422 |
| C37 | H40 | 1.108116 |
| C37 | H39 | 1.110270 |
| C42 | H51 | 1.111274 |
| C42 | C43 | 1.533390 |
| C42 | C47 | 1.533899 |
| C43 | H45 | 1.107121 |
| C43 | H46 | 1.110136 |
| C43 | H44 | 1.107548 |
| C47 | H48 | 1.109162 |
| C47 | H50 | 1.108736 |
| C47 | H49 | 1.106375 |
| C52 | H61 | 1.111789 |
| C52 | C53 | 1.533415 |
| C52 | C57 | 1.533769 |
| C53 | H56 | 1.109391 |
| C53 | H55 | 1.109484 |
| C53 | H54 | 1.108220 |
| C57 | H58 | 1.107746 |
| C57 | H59 | 1.109674 |
| C57 | H60 | 1.108774 |
Solvation input
| CPCM Dielectric | -0.01441041Eh |
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 | -1610.87660196 | Eh |
| Nuclear Repulsion | 3274.02573611 | Eh |
| Electronic Energy | -4884.90233806 | Eh |
| One Electron Energy | -8777.65358416 | Eh |
| Two Electron Energy | 3892.75124609 | Eh |
| Potential Energy | -3137.46690797 | Eh |
| Kinetic Energy | 1526.59030601 | Eh |
| Virial Ratio | 2.05521213 | |
| MP2 Energy | -1613.32087476 | Eh |
| Dispersion correction | -0.053387350 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.37611 | -33.20627 | -0.83015 |
| y | 66.95063 | -64.52214 | 2.42848 |
| z | 41.50093 | -40.49183 | 1.00910 |
| μ [Debye] | 7.00955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.87660196 | Eh |
| CPCM Dielectric | -0.01441041 | Eh |
| Nuclear Repulsion | 3274.02573611 | Eh |
| MP2 Energy | -1613.32087476 | Eh |
| Dispersion correction | -0.053387350 | Eh |
Report data
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