GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-18-t3-boh3 9c-etjohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/547 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.020272 |
| Pd1 | C12 | 2.012115 |
| Pd1 | O4 | 2.184448 |
| Pd1 | P31 | 2.392228 |
| O2 | H3 | 0.977328 |
| O4 | H6 | 0.985397 |
| O4 | H5 | 0.988216 |
| O7 | H8 | 0.973504 |
| O7 | B9 | 1.394593 |
| B9 | O10 | 1.387572 |
| B9 | O11 | 1.352850 |
| O10 | H29 | 0.973412 |
| O11 | H30 | 1.034211 |
| C12 | C13 | 1.395705 |
| C12 | C14 | 1.432097 |
| C13 | H24 | 1.103757 |
| C13 | C17 | 1.430350 |
| C14 | H22 | 1.101195 |
| C14 | C15 | 1.387968 |
| C15 | C16 | 1.426942 |
| C15 | H23 | 1.102496 |
| C16 | C21 | 1.425429 |
| C16 | C17 | 1.442275 |
| C17 | C18 | 1.425744 |
| C18 | H27 | 1.102143 |
| C18 | C19 | 1.387701 |
| C19 | H28 | 1.100888 |
| C19 | C20 | 1.421302 |
| C20 | H25 | 1.100635 |
| C20 | C21 | 1.387804 |
| C21 | H26 | 1.101607 |
| P31 | C60 | 1.859709 |
| P31 | C53 | 1.854233 |
| P31 | C32 | 1.860832 |
| C32 | C33 | 1.422401 |
| C32 | C51 | 1.412055 |
| C33 | C45 | 1.415629 |
| C33 | C34 | 1.488744 |
| C34 | C35 | 1.413900 |
| C34 | C43 | 1.416591 |
| C35 | H36 | 1.098030 |
| C35 | C37 | 1.403553 |
| C37 | C39 | 1.403656 |
| C37 | H38 | 1.099716 |
| C39 | H40 | 1.100306 |
| C39 | C41 | 1.405131 |
| C41 | H42 | 1.100695 |
| C41 | C43 | 1.406619 |
| C43 | H44 | 1.101285 |
| C45 | H46 | 1.100634 |
| C45 | C47 | 1.398681 |
| C47 | C49 | 1.403118 |
| C47 | H48 | 1.100491 |
| C49 | H50 | 1.100502 |
| C49 | C51 | 1.399992 |
| C51 | H52 | 1.101143 |
| C53 | C56 | 1.527788 |
| C53 | H55 | 1.111483 |
| C53 | H54 | 1.110698 |
| C56 | H58 | 1.108716 |
| C56 | H59 | 1.108129 |
| C56 | H57 | 1.110205 |
| C60 | H61 | 1.111327 |
| C60 | H62 | 1.110997 |
| C60 | C63 | 1.528552 |
| C63 | H64 | 1.109423 |
| C63 | H66 | 1.108914 |
| C63 | H65 | 1.108260 |
Solvation input
| CPCM Dielectric | -0.01752595Eh |
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 | -1875.64155631 | Eh |
| Nuclear Repulsion | 4186.92576095 | Eh |
| Electronic Energy | -6062.56731727 | Eh |
| One Electron Energy | -10956.29796140 | Eh |
| Two Electron Energy | 4893.73064413 | Eh |
| Potential Energy | -3665.78913587 | Eh |
| Kinetic Energy | 1790.14757955 | Eh |
| Virial Ratio | 2.04775806 | |
| MP2 Energy | -1878.5153469 | Eh |
| Dispersion correction | -0.061803179 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.34809 | -17.52336 | 1.82473 |
| y | 24.18315 | -22.04009 | 2.14306 |
| z | -7.15905 | 6.04077 | -1.11827 |
| μ [Debye] | 7.69828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.64155631 | Eh |
| CPCM Dielectric | -0.01752595 | Eh |
| Nuclear Repulsion | 4186.92576095 | Eh |
| MP2 Energy | -1878.5153469 | Eh |
| Dispersion correction | -0.061803179 | Eh |
Report data
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