GENERAL INFO
| Title: | /3b-potol3/3b-potol3-16-t2-h2o/3b-potol3-16-t2-h2o-orcasp 3b-potol3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5054 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.021250 |
| Pd1 | C12 | 2.012767 |
| Pd1 | O2 | 2.194756 |
| Pd1 | P31 | 2.446291 |
| O2 | H3 | 0.974656 |
| O2 | B4 | 1.419042 |
| B4 | O6 | 1.374601 |
| B4 | O5 | 1.345526 |
| O5 | H29 | 1.004747 |
| O6 | H30 | 0.973455 |
| O7 | H8 | 0.978265 |
| O9 | H10 | 1.016105 |
| O9 | H11 | 0.975046 |
| C12 | C13 | 1.391607 |
| C12 | C14 | 1.429756 |
| C13 | C17 | 1.429334 |
| C13 | H24 | 1.101584 |
| C14 | C15 | 1.388084 |
| C14 | H22 | 1.102453 |
| C15 | C16 | 1.425453 |
| C15 | H23 | 1.102221 |
| C16 | C17 | 1.442431 |
| C16 | C21 | 1.425612 |
| C17 | C18 | 1.426397 |
| C18 | H27 | 1.101448 |
| C18 | C19 | 1.387320 |
| C19 | C20 | 1.421648 |
| C19 | H28 | 1.100867 |
| C20 | H25 | 1.100717 |
| C20 | C21 | 1.387403 |
| C21 | H26 | 1.101677 |
| P31 | C46 | 1.844956 |
| P31 | C60 | 1.848115 |
| P31 | C32 | 1.848698 |
| C32 | C44 | 1.410455 |
| C32 | C33 | 1.425798 |
| C33 | C38 | 1.409658 |
| C33 | C34 | 1.505185 |
| C34 | H35 | 1.119160 |
| C34 | H37 | 1.106438 |
| C34 | H36 | 1.110284 |
| C38 | H39 | 1.101463 |
| C38 | C40 | 1.401583 |
| C40 | C42 | 1.401201 |
| C40 | H41 | 1.100567 |
| C42 | H43 | 1.100336 |
| C42 | C44 | 1.401506 |
| C44 | H45 | 1.099622 |
| C46 | C47 | 1.409796 |
| C46 | C55 | 1.422626 |
| C47 | H48 | 1.100467 |
| C47 | C49 | 1.401652 |
| C49 | C51 | 1.402606 |
| C49 | H50 | 1.100500 |
| C51 | C52 | 1.401790 |
| C51 | H54 | 1.100547 |
| C52 | C55 | 1.409481 |
| C52 | H53 | 1.101603 |
| C55 | C56 | 1.505386 |
| C56 | H59 | 1.107631 |
| C56 | H58 | 1.106205 |
| C56 | H57 | 1.111347 |
| C60 | C61 | 1.413521 |
| C60 | C69 | 1.424414 |
| C61 | C63 | 1.401941 |
| C61 | H62 | 1.104008 |
| C63 | C65 | 1.401951 |
| C63 | H64 | 1.100641 |
| C65 | C66 | 1.401294 |
| C65 | H68 | 1.100864 |
| C66 | H67 | 1.101742 |
| C66 | C69 | 1.412021 |
| C69 | C70 | 1.508559 |
| C70 | H73 | 1.107145 |
| C70 | H72 | 1.109393 |
| C70 | H71 | 1.106455 |
Solvation input
| CPCM Dielectric | -0.01975778Eh |
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 | -2066.77761728 | Eh |
| Nuclear Repulsion | 5111.16032608 | Eh |
| Electronic Energy | -7177.93794336 | Eh |
| One Electron Energy | -13058.29846698 | Eh |
| Two Electron Energy | 5880.36052362 | Eh |
| Potential Energy | -4047.24218180 | Eh |
| Kinetic Energy | 1980.46456452 | Eh |
| Virial Ratio | 2.04358223 | |
| MP2 Energy | -2069.998892 | Eh |
| Dispersion correction | -0.072469817 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.02609 | 49.39386 | -2.63222 |
| y | -18.33819 | 17.01845 | -1.31974 |
| z | 21.35635 | -21.61498 | -0.25863 |
| μ [Debye] | 7.51324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.77761728 | Eh |
| CPCM Dielectric | -0.01975778 | Eh |
| Nuclear Repulsion | 5111.16032608 | Eh |
| MP2 Energy | -2069.998892 | Eh |
| Dispersion correction | -0.072469817 | Eh |
Report data
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