GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-07-ts-c2-c3/3f-pcy2tbu-07-ts-c2-c3-orcasp 3f-pcy2tbu-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4760 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.963622 |
| Pd1 | O7 | 2.197001 |
| Pd1 | P31 | 2.244783 |
| O2 | H3 | 0.974134 |
| O2 | B4 | 1.492374 |
| B4 | O7 | 1.548018 |
| B4 | O5 | 1.429364 |
| B4 | O6 | 1.479071 |
| O5 | H29 | 0.971532 |
| O6 | H30 | 0.973479 |
| O7 | H8 | 0.975938 |
| O9 | H11 | 0.976811 |
| O9 | H10 | 1.006294 |
| H12 | C14 | 1.100232 |
| H13 | C15 | 1.102064 |
| C14 | C17 | 1.429729 |
| C14 | C15 | 1.388263 |
| C15 | C18 | 1.425910 |
| H16 | C19 | 1.101635 |
| C17 | C20 | 1.392883 |
| C18 | C19 | 1.425482 |
| C18 | C21 | 1.443450 |
| C19 | C22 | 1.387490 |
| C20 | H24 | 1.101134 |
| C20 | C21 | 1.427443 |
| C21 | C25 | 1.427268 |
| C22 | C26 | 1.421858 |
| C22 | H23 | 1.100586 |
| C25 | H27 | 1.101521 |
| C25 | C26 | 1.387293 |
| C26 | H28 | 1.100830 |
| P31 | C49 | 1.882787 |
| P31 | C66 | 1.928254 |
| P31 | C32 | 1.879098 |
| C32 | C33 | 1.542142 |
| C32 | C46 | 1.542507 |
| C32 | H45 | 1.114206 |
| C33 | C34 | 1.535581 |
| C33 | H43 | 1.106909 |
| C33 | H44 | 1.108571 |
| C34 | H36 | 1.114024 |
| C34 | H35 | 1.110260 |
| C34 | C37 | 1.531326 |
| C37 | H39 | 1.112943 |
| C37 | H38 | 1.110104 |
| C37 | C40 | 1.531371 |
| C40 | C46 | 1.534539 |
| C40 | H41 | 1.114184 |
| C40 | H42 | 1.109984 |
| C46 | H48 | 1.107754 |
| C46 | H47 | 1.106721 |
| C49 | C50 | 1.538647 |
| C49 | C63 | 1.544373 |
| C49 | H62 | 1.111363 |
| C50 | C53 | 1.537688 |
| C50 | H52 | 1.112047 |
| C50 | H51 | 1.108532 |
| C53 | H55 | 1.113412 |
| C53 | H54 | 1.110337 |
| C53 | C56 | 1.533491 |
| C56 | C58 | 1.533897 |
| C56 | H57 | 1.113517 |
| C56 | H61 | 1.110119 |
| C58 | H59 | 1.114152 |
| C58 | H60 | 1.109885 |
| C58 | C63 | 1.534105 |
| C63 | H64 | 1.109861 |
| C63 | H65 | 1.110568 |
| C66 | C71 | 1.538359 |
| C66 | C67 | 1.540109 |
| C66 | C75 | 1.541538 |
| C67 | H68 | 1.108387 |
| C67 | H69 | 1.110532 |
| C67 | H70 | 1.109004 |
| C71 | H74 | 1.110936 |
| C71 | H73 | 1.107416 |
| C71 | H72 | 1.106709 |
| C75 | H76 | 1.110843 |
| C75 | H78 | 1.108852 |
| C75 | H77 | 1.107174 |
Solvation input
| CPCM Dielectric | -0.01440700Eh |
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 | -1882.75711178 | Eh |
| Nuclear Repulsion | 4664.67794165 | Eh |
| Electronic Energy | -6547.43505343 | Eh |
| One Electron Energy | -11919.26884279 | Eh |
| Two Electron Energy | 5371.83378936 | Eh |
| Potential Energy | -3680.05035068 | Eh |
| Kinetic Energy | 1797.29323890 | Eh |
| Virial Ratio | 2.04755144 | |
| MP2 Energy | -1885.74100281 | Eh |
| Dispersion correction | -0.070003323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.45762 | 37.84864 | 0.39102 |
| y | 114.31700 | -111.63384 | 2.68316 |
| z | 13.03489 | -13.22923 | -0.19434 |
| μ [Debye] | 6.90977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.75711178 | Eh |
| CPCM Dielectric | -0.014407 | Eh |
| Nuclear Repulsion | 4664.67794165 | Eh |
| MP2 Energy | -1885.74100281 | Eh |
| Dispersion correction | -0.070003323 | Eh |
Report data
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