GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-07-ts-c2-c3/3d-pcpt3-07-ts-c2-c3-orcasp 3d-pcpt3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4950 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.192129 |
| Pd1 | P31 | 2.227149 |
| Pd1 | C17 | 1.967601 |
| O2 | B4 | 1.498358 |
| O2 | H3 | 0.974461 |
| B4 | O6 | 1.474506 |
| B4 | O7 | 1.543422 |
| B4 | O5 | 1.431131 |
| O5 | H29 | 0.971700 |
| O6 | H30 | 0.973431 |
| O7 | H8 | 0.976144 |
| O9 | H11 | 0.976612 |
| O9 | H10 | 1.002616 |
| H12 | C14 | 1.100029 |
| H13 | C15 | 1.102115 |
| C14 | C15 | 1.388221 |
| C14 | C17 | 1.430872 |
| C15 | C18 | 1.425839 |
| H16 | C19 | 1.101631 |
| C17 | C20 | 1.392241 |
| C18 | C21 | 1.443183 |
| C18 | C19 | 1.425291 |
| C19 | C22 | 1.387628 |
| C20 | C21 | 1.428035 |
| C20 | H24 | 1.101107 |
| C21 | C25 | 1.426940 |
| C22 | H23 | 1.100581 |
| C22 | C26 | 1.421584 |
| C25 | C26 | 1.387402 |
| C25 | H27 | 1.101664 |
| C26 | H28 | 1.100845 |
| P31 | C32 | 1.869362 |
| P31 | C60 | 1.868829 |
| P31 | C46 | 1.864444 |
| C32 | C33 | 1.562934 |
| C32 | C42 | 1.546252 |
| C32 | H45 | 1.112021 |
| C33 | C34 | 1.548566 |
| C33 | H41 | 1.108422 |
| C33 | H40 | 1.110282 |
| C34 | H36 | 1.108117 |
| C34 | C37 | 1.536289 |
| C34 | H35 | 1.109145 |
| C37 | H39 | 1.108936 |
| C37 | H38 | 1.112544 |
| C37 | C42 | 1.534251 |
| C42 | H44 | 1.106581 |
| C42 | H43 | 1.108189 |
| C46 | C57 | 1.555649 |
| C46 | H47 | 1.107247 |
| C46 | C48 | 1.562088 |
| C48 | C50 | 1.538124 |
| C48 | H56 | 1.105300 |
| C48 | H49 | 1.107894 |
| C50 | H55 | 1.112472 |
| C50 | H51 | 1.108356 |
| C50 | C52 | 1.533792 |
| C52 | H54 | 1.108790 |
| C52 | H53 | 1.111537 |
| C52 | C57 | 1.537533 |
| C57 | H58 | 1.107214 |
| C57 | H59 | 1.111619 |
| C60 | H61 | 1.109577 |
| C60 | C71 | 1.558129 |
| C60 | C62 | 1.562344 |
| C62 | H64 | 1.107435 |
| C62 | H63 | 1.109127 |
| C62 | C65 | 1.540304 |
| C65 | C67 | 1.532855 |
| C65 | H70 | 1.111628 |
| C65 | H66 | 1.108749 |
| C67 | H68 | 1.108519 |
| C67 | H69 | 1.112230 |
| C67 | C71 | 1.534525 |
| C71 | H73 | 1.105705 |
| C71 | H72 | 1.110404 |
Solvation input
| CPCM Dielectric | -0.01375933Eh |
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 | -1842.39508787 | Eh |
| Nuclear Repulsion | 4407.41603858 | Eh |
| Electronic Energy | -6249.81112645 | Eh |
| One Electron Energy | -11351.89266772 | Eh |
| Two Electron Energy | 5102.08154128 | Eh |
| Potential Energy | -3599.53429169 | Eh |
| Kinetic Energy | 1757.13920382 | Eh |
| Virial Ratio | 2.04851971 | |
| MP2 Energy | -1845.28039298 | Eh |
| Dispersion correction | -0.066017559 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.07892 | 26.45569 | 0.37677 |
| y | -90.80749 | 88.25570 | -2.55178 |
| z | -8.80752 | 8.26345 | -0.54407 |
| μ [Debye] | 6.70070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.39508787 | Eh |
| CPCM Dielectric | -0.01375933 | Eh |
| Nuclear Repulsion | 4407.41603858 | Eh |
| MP2 Energy | -1845.28039298 | Eh |
| Dispersion correction | -0.066017559 | Eh |
Report data
This HTML file
