GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-15-t2/3d-pcpt3-15-t2-orcasp 3d-pcpt3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4934 |
| 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 | C9 | 2.028529 |
| Pd1 | O2 | 1.983748 |
| Pd1 | O4 | 2.196526 |
| Pd1 | P28 | 2.371998 |
| O2 | H3 | 0.977833 |
| O4 | H6 | 0.975706 |
| O4 | B7 | 1.409155 |
| O5 | B7 | 1.351843 |
| O5 | H26 | 0.990238 |
| B7 | O8 | 1.373368 |
| O8 | H27 | 0.973661 |
| C9 | C11 | 1.434385 |
| C9 | C10 | 1.397813 |
| C10 | C14 | 1.429678 |
| C10 | H21 | 1.103244 |
| C11 | C12 | 1.387146 |
| C11 | H19 | 1.101753 |
| C12 | H20 | 1.102442 |
| C12 | C13 | 1.426768 |
| C13 | C18 | 1.425268 |
| C13 | C14 | 1.442668 |
| C14 | C15 | 1.426056 |
| C15 | H24 | 1.101569 |
| C15 | C16 | 1.387490 |
| C16 | H25 | 1.100860 |
| C16 | C17 | 1.421395 |
| C17 | H22 | 1.100725 |
| C17 | C18 | 1.387744 |
| C18 | H23 | 1.101655 |
| P28 | C29 | 1.864812 |
| P28 | C57 | 1.853396 |
| P28 | C43 | 1.864622 |
| C29 | C30 | 1.564890 |
| C29 | C39 | 1.553236 |
| C29 | H42 | 1.111490 |
| C30 | H38 | 1.109191 |
| C30 | C31 | 1.543079 |
| C30 | H37 | 1.108991 |
| C31 | C34 | 1.533337 |
| C31 | H33 | 1.108519 |
| C31 | H32 | 1.110669 |
| C34 | H36 | 1.108868 |
| C34 | C39 | 1.533998 |
| C34 | H35 | 1.112859 |
| C39 | H40 | 1.108310 |
| C39 | H41 | 1.113145 |
| C43 | C54 | 1.560264 |
| C43 | H44 | 1.111729 |
| C43 | C45 | 1.543318 |
| C45 | C47 | 1.533815 |
| C45 | H53 | 1.111407 |
| C45 | H46 | 1.107423 |
| C47 | C49 | 1.538306 |
| C47 | H48 | 1.111496 |
| C47 | H52 | 1.108211 |
| C49 | H50 | 1.107737 |
| C49 | C54 | 1.555456 |
| C49 | H51 | 1.110491 |
| C54 | H56 | 1.112128 |
| C54 | H55 | 1.107566 |
| C57 | C68 | 1.563446 |
| C57 | H58 | 1.108543 |
| C57 | C59 | 1.543995 |
| C59 | H60 | 1.112263 |
| C59 | C62 | 1.536405 |
| C59 | H61 | 1.108515 |
| C62 | C64 | 1.537162 |
| C62 | H67 | 1.111709 |
| C62 | H63 | 1.109143 |
| C64 | H66 | 1.112146 |
| C64 | H65 | 1.108291 |
| C64 | C68 | 1.545893 |
| C68 | H70 | 1.107390 |
| C68 | H69 | 1.107010 |
Solvation input
| CPCM Dielectric | -0.01373335Eh |
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 | -1766.10995728 | Eh |
| Nuclear Repulsion | 3974.88823753 | Eh |
| Electronic Energy | -5740.99819481 | Eh |
| One Electron Energy | -10382.11026592 | Eh |
| Two Electron Energy | 4641.11207111 | Eh |
| Potential Energy | -3447.07350860 | Eh |
| Kinetic Energy | 1680.96355132 | Eh |
| Virial Ratio | 2.05065333 | |
| MP2 Energy | -1768.8620473 | Eh |
| Dispersion correction | -0.059923411 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.41875 | 46.86802 | -2.55073 |
| y | -1.68406 | 2.79590 | 1.11185 |
| z | -13.02981 | 13.89582 | 0.86600 |
| μ [Debye] | 7.40723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.10995728 | Eh |
| CPCM Dielectric | -0.01373335 | Eh |
| Nuclear Repulsion | 3974.88823753 | Eh |
| MP2 Energy | -1768.8620473 | Eh |
| Dispersion correction | -0.059923411 | Eh |
Report data
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