GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-08-c3-boh3 2e-pipr3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1972 |
| 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 | 1.975269 |
| Pd1 | O9 | 2.174651 |
| Pd1 | O7 | 2.194804 |
| Pd1 | P31 | 2.246770 |
| O2 | H3 | 0.972097 |
| O2 | B4 | 1.451056 |
| B4 | O5 | 1.433549 |
| B4 | O7 | 1.543494 |
| B4 | O6 | 1.518628 |
| O5 | H29 | 0.971224 |
| O6 | H30 | 0.974571 |
| O7 | H8 | 0.975490 |
| O9 | H10 | 0.977056 |
| O9 | H11 | 1.044236 |
| H12 | C14 | 1.101133 |
| H13 | C15 | 1.102148 |
| C14 | C17 | 1.430940 |
| C14 | C15 | 1.387515 |
| C15 | C18 | 1.425890 |
| H16 | C19 | 1.101678 |
| C17 | C20 | 1.393642 |
| C18 | C19 | 1.425354 |
| C18 | C21 | 1.442743 |
| C19 | C22 | 1.387636 |
| C20 | C21 | 1.429139 |
| C20 | H24 | 1.100790 |
| C21 | C25 | 1.426681 |
| C22 | C26 | 1.421543 |
| C22 | H23 | 1.100643 |
| C25 | C26 | 1.387462 |
| C25 | H27 | 1.101766 |
| C26 | H28 | 1.100878 |
| P31 | C52 | 1.875993 |
| P31 | C32 | 1.875134 |
| P31 | C42 | 1.878125 |
| C32 | C33 | 1.535376 |
| C32 | H41 | 1.111684 |
| C32 | C37 | 1.531664 |
| C33 | H35 | 1.106989 |
| C33 | H34 | 1.109488 |
| C33 | H36 | 1.109954 |
| C37 | H38 | 1.108704 |
| C37 | H40 | 1.107957 |
| C37 | H39 | 1.110287 |
| C42 | H51 | 1.111272 |
| C42 | C43 | 1.533507 |
| C42 | C47 | 1.533684 |
| C43 | H45 | 1.106951 |
| C43 | H46 | 1.110105 |
| C43 | H44 | 1.107564 |
| C47 | H48 | 1.109233 |
| C47 | H50 | 1.108617 |
| C47 | H49 | 1.106558 |
| C52 | H61 | 1.112188 |
| C52 | C53 | 1.534665 |
| C52 | C57 | 1.532412 |
| C53 | H56 | 1.109326 |
| C53 | H55 | 1.109523 |
| C53 | H54 | 1.108159 |
| C57 | H58 | 1.106807 |
| C57 | H59 | 1.109863 |
| C57 | H60 | 1.107023 |
Solvation input
| CPCM Dielectric | -0.01439016Eh |
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 | -1610.88472582 | Eh |
| Nuclear Repulsion | 3267.98779386 | Eh |
| Electronic Energy | -4878.87251968 | Eh |
| One Electron Energy | -8766.08183389 | Eh |
| Two Electron Energy | 3887.20931422 | Eh |
| Potential Energy | -3137.43867390 | Eh |
| Kinetic Energy | 1526.55394808 | Eh |
| Virial Ratio | 2.05524258 | |
| MP2 Energy | -1613.32764746 | Eh |
| Dispersion correction | -0.053142287 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.96139 | -22.46997 | -0.50858 |
| y | 62.79635 | -60.88926 | 1.90710 |
| z | 56.59059 | -56.22222 | 0.36838 |
| μ [Debye] | 5.10349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.88472582 | Eh |
| CPCM Dielectric | -0.01439016 | Eh |
| Nuclear Repulsion | 3267.98779386 | Eh |
| MP2 Energy | -1613.32764746 | Eh |
| Dispersion correction | -0.053142287 | Eh |
Report data
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