GENERAL INFO
| Title: | /2h-pcy2tbu/2h-pcy2tbu-25-ts-t5-t6 2h-pcy2tbu-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1723 |
| 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 | O27 | 1.994962 |
| Pd1 | C10 | 2.168447 |
| Pd1 | O2 | 2.116599 |
| Pd1 | P31 | 2.322456 |
| O2 | H3 | 0.975472 |
| O2 | B4 | 1.527828 |
| B4 | O5 | 1.426976 |
| B4 | O6 | 1.431059 |
| B4 | O7 | 1.572735 |
| O5 | H30 | 0.970893 |
| O6 | H29 | 0.972059 |
| O7 | H9 | 0.978042 |
| O7 | H8 | 1.224517 |
| H8 | C10 | 1.446893 |
| C10 | C12 | 1.438300 |
| C10 | C11 | 1.400661 |
| C11 | H22 | 1.103843 |
| C11 | C15 | 1.425915 |
| C12 | H20 | 1.101527 |
| C12 | C13 | 1.385415 |
| C13 | H21 | 1.102128 |
| C13 | C14 | 1.428181 |
| C14 | C19 | 1.424539 |
| C14 | C15 | 1.443521 |
| C15 | C16 | 1.426375 |
| C16 | H25 | 1.101554 |
| C16 | C17 | 1.387060 |
| C17 | C18 | 1.421447 |
| C17 | H26 | 1.100612 |
| C18 | H23 | 1.100679 |
| C18 | C19 | 1.388094 |
| C19 | H24 | 1.101424 |
| O27 | H28 | 0.977812 |
| P31 | C49 | 1.872657 |
| P31 | C32 | 1.876249 |
| P31 | C66 | 1.918841 |
| C32 | H45 | 1.114560 |
| C32 | C46 | 1.543151 |
| C32 | C33 | 1.542508 |
| C33 | H44 | 1.110409 |
| C33 | H43 | 1.106878 |
| C33 | C34 | 1.534911 |
| C34 | H36 | 1.114259 |
| C34 | H35 | 1.110325 |
| C34 | C37 | 1.530872 |
| C37 | C40 | 1.531891 |
| C37 | H39 | 1.112005 |
| C37 | H38 | 1.110358 |
| C40 | H42 | 1.110508 |
| C40 | H41 | 1.114328 |
| C40 | C46 | 1.535495 |
| C46 | H47 | 1.108372 |
| C46 | H48 | 1.107901 |
| C49 | C50 | 1.538592 |
| C49 | H62 | 1.109840 |
| C49 | C63 | 1.544329 |
| C50 | C53 | 1.537105 |
| C50 | H51 | 1.108881 |
| C50 | H52 | 1.112450 |
| C53 | H54 | 1.110574 |
| C53 | H55 | 1.113277 |
| C53 | C56 | 1.533116 |
| C56 | H57 | 1.113850 |
| C56 | C58 | 1.533601 |
| C56 | H61 | 1.110416 |
| C58 | H59 | 1.113048 |
| C58 | C63 | 1.534453 |
| C58 | H60 | 1.110374 |
| C63 | H64 | 1.110185 |
| C63 | H65 | 1.107458 |
| C66 | C75 | 1.543284 |
| C66 | C67 | 1.540008 |
| C66 | C71 | 1.538057 |
| C67 | H69 | 1.109875 |
| C67 | H68 | 1.110637 |
| C67 | H70 | 1.108320 |
| C71 | H74 | 1.111065 |
| C71 | H72 | 1.107007 |
| C71 | H73 | 1.107270 |
| C75 | H78 | 1.109147 |
| C75 | H76 | 1.111080 |
| C75 | H77 | 1.107125 |
Solvation input
| CPCM Dielectric | -0.01288680Eh |
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 | -1882.69796009 | Eh |
| Nuclear Repulsion | 4540.66474545 | Eh |
| Electronic Energy | -6423.36270553 | Eh |
| One Electron Energy | -11671.65039398 | Eh |
| Two Electron Energy | 5248.28768845 | Eh |
| Potential Energy | -3679.78120306 | Eh |
| Kinetic Energy | 1797.08324297 | Eh |
| Virial Ratio | 2.04764093 | |
| MP2 Energy | -1885.67846045 | Eh |
| Dispersion correction | -0.066351236 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.25650 | -64.70659 | 0.54991 |
| y | 3.05814 | -2.67036 | 0.38778 |
| z | -18.64078 | 17.99588 | -0.64490 |
| μ [Debye] | 2.36902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.69796009 | Eh |
| CPCM Dielectric | -0.0128868 | Eh |
| Nuclear Repulsion | 4540.66474545 | Eh |
| MP2 Energy | -1885.67846045 | Eh |
| Dispersion correction | -0.066351236 | Eh |
Report data
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