GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-02-ts-rxt-c1/3d-pcpt3-02-ts-rxt-c1-orcasp 3d-pcpt3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4960 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.133507 |
| Pd1 | P28 | 2.226409 |
| Pd1 | O7 | 2.017758 |
| O2 | H4 | 0.976896 |
| O2 | B5 | 1.572788 |
| O3 | H27 | 0.971776 |
| O3 | B5 | 1.432623 |
| B5 | C9 | 1.640188 |
| B5 | O6 | 1.476662 |
| O6 | H26 | 0.975780 |
| O7 | H8 | 0.979977 |
| C9 | C11 | 1.435640 |
| C9 | C10 | 1.403466 |
| C10 | H21 | 1.102275 |
| C10 | C14 | 1.427665 |
| C11 | C12 | 1.383924 |
| C11 | H19 | 1.100853 |
| C12 | H20 | 1.102310 |
| C12 | C13 | 1.428958 |
| C13 | C14 | 1.442847 |
| C13 | C18 | 1.424399 |
| C14 | C15 | 1.425615 |
| C15 | H24 | 1.101304 |
| C15 | C16 | 1.387704 |
| C16 | H25 | 1.100700 |
| C16 | C17 | 1.421198 |
| C17 | H22 | 1.100735 |
| C17 | C18 | 1.388654 |
| C18 | H23 | 1.101602 |
| P28 | C43 | 1.850166 |
| P28 | C29 | 1.858395 |
| P28 | C57 | 1.857802 |
| C29 | C39 | 1.562456 |
| C29 | H42 | 1.111092 |
| C29 | C30 | 1.556086 |
| C30 | H38 | 1.107929 |
| C30 | C31 | 1.536214 |
| C30 | H37 | 1.110413 |
| C31 | H32 | 1.108906 |
| C31 | C34 | 1.533239 |
| C31 | H33 | 1.112323 |
| C34 | C39 | 1.537316 |
| C34 | H36 | 1.112159 |
| C34 | H35 | 1.107829 |
| C39 | H41 | 1.106067 |
| C39 | H40 | 1.108952 |
| C43 | C45 | 1.557753 |
| C43 | C54 | 1.558415 |
| C43 | H44 | 1.106442 |
| C45 | H46 | 1.109765 |
| C45 | C47 | 1.538393 |
| C45 | H53 | 1.109672 |
| C47 | C49 | 1.535156 |
| C47 | H52 | 1.112161 |
| C47 | H48 | 1.108614 |
| C49 | H51 | 1.108583 |
| C49 | H50 | 1.111692 |
| C49 | C54 | 1.539227 |
| C54 | H56 | 1.108576 |
| C54 | H55 | 1.106437 |
| C57 | C59 | 1.554068 |
| C57 | C68 | 1.541173 |
| C57 | H58 | 1.113703 |
| C59 | H61 | 1.107628 |
| C59 | H60 | 1.110284 |
| C59 | C62 | 1.556314 |
| C62 | C64 | 1.543140 |
| C62 | H63 | 1.107750 |
| C62 | H67 | 1.107962 |
| C64 | H65 | 1.111390 |
| C64 | C68 | 1.534038 |
| C64 | H66 | 1.108686 |
| C68 | H70 | 1.108534 |
| C68 | H69 | 1.107422 |
Solvation input
| CPCM Dielectric | -0.01380590Eh |
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 | -1766.07302811 | Eh |
| Nuclear Repulsion | 4206.40908675 | Eh |
| Electronic Energy | -5972.48211486 | Eh |
| One Electron Energy | -10845.07936038 | Eh |
| Two Electron Energy | 4872.59724553 | Eh |
| Potential Energy | -3447.12267842 | Eh |
| Kinetic Energy | 1681.04965031 | Eh |
| Virial Ratio | 2.05057755 | |
| MP2 Energy | -1768.83298548 | Eh |
| Dispersion correction | -0.065020198 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.40385 | 39.11237 | 0.70852 |
| y | -107.47546 | 104.84159 | -2.63387 |
| z | -31.14365 | 30.63611 | -0.50755 |
| μ [Debye] | 7.05178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.07302811 | Eh |
| CPCM Dielectric | -0.0138059 | Eh |
| Nuclear Repulsion | 4206.40908675 | Eh |
| MP2 Energy | -1768.83298548 | Eh |
| Dispersion correction | -0.065020198 | Eh |
Report data
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