GENERAL INFO
| Title: | /2h-pcy2tbu/2h-pcy2tbu-24-t5 2h-pcy2tbu-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1725 |
| 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 | C10 | 2.054866 |
| Pd1 | O27 | 1.991134 |
| Pd1 | O2 | 2.174545 |
| Pd1 | P31 | 2.398183 |
| O2 | H3 | 0.975242 |
| O2 | B4 | 1.482804 |
| B4 | O5 | 1.401721 |
| B4 | O6 | 1.411305 |
| B4 | O7 | 1.747821 |
| O5 | H30 | 0.972250 |
| O6 | H29 | 0.972723 |
| O7 | H9 | 0.980318 |
| O7 | H8 | 1.014591 |
| C10 | C12 | 1.436298 |
| C10 | C11 | 1.399288 |
| C11 | H22 | 1.103769 |
| C11 | C15 | 1.427609 |
| C12 | C13 | 1.387885 |
| C12 | H20 | 1.101889 |
| C13 | H21 | 1.102375 |
| C13 | C14 | 1.425436 |
| C14 | C19 | 1.425714 |
| C14 | C15 | 1.443335 |
| C15 | C16 | 1.427026 |
| C16 | C17 | 1.386851 |
| C16 | H25 | 1.101637 |
| C17 | H26 | 1.100776 |
| C17 | C18 | 1.422108 |
| C18 | H23 | 1.100650 |
| C18 | C19 | 1.387257 |
| C19 | H24 | 1.101552 |
| O27 | H28 | 0.977302 |
| P31 | C49 | 1.874221 |
| P31 | C32 | 1.880840 |
| P31 | C66 | 1.922754 |
| C32 | C46 | 1.543417 |
| C32 | H45 | 1.113493 |
| C32 | C33 | 1.541226 |
| C33 | H43 | 1.106692 |
| C33 | H44 | 1.113153 |
| C33 | C34 | 1.534756 |
| C34 | H35 | 1.110578 |
| C34 | C37 | 1.531550 |
| C34 | H36 | 1.113552 |
| C37 | H38 | 1.110063 |
| C37 | C40 | 1.531606 |
| C37 | H39 | 1.112304 |
| C40 | H41 | 1.114033 |
| C40 | H42 | 1.110296 |
| C40 | C46 | 1.534937 |
| C46 | H48 | 1.107863 |
| C46 | H47 | 1.109547 |
| C49 | H62 | 1.110160 |
| C49 | C50 | 1.537669 |
| C49 | C63 | 1.544365 |
| C50 | H51 | 1.108897 |
| C50 | C53 | 1.537226 |
| C50 | H52 | 1.112862 |
| C53 | C56 | 1.533334 |
| C53 | H54 | 1.110643 |
| C53 | H55 | 1.113271 |
| C56 | H57 | 1.114011 |
| C56 | C58 | 1.533747 |
| C56 | H61 | 1.110458 |
| C58 | C63 | 1.534350 |
| C58 | H60 | 1.110417 |
| C58 | H59 | 1.112960 |
| C63 | H64 | 1.110448 |
| C63 | H65 | 1.107931 |
| C66 | C71 | 1.537233 |
| C66 | C75 | 1.543526 |
| C66 | C67 | 1.540161 |
| C67 | H68 | 1.110783 |
| C67 | H69 | 1.110108 |
| C67 | H70 | 1.108277 |
| C71 | H74 | 1.111238 |
| C71 | H72 | 1.107484 |
| C71 | H73 | 1.107517 |
| C75 | H76 | 1.111237 |
| C75 | H78 | 1.109538 |
| C75 | H77 | 1.107340 |
Solvation input
| CPCM Dielectric | -0.01364710Eh |
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 | -1882.71111825 | Eh |
| Nuclear Repulsion | 4517.99258356 | Eh |
| Electronic Energy | -6400.70370181 | Eh |
| One Electron Energy | -11625.79463712 | Eh |
| Two Electron Energy | 5225.09093532 | Eh |
| Potential Energy | -3679.80702360 | Eh |
| Kinetic Energy | 1797.09590535 | Eh |
| Virial Ratio | 2.04764087 | |
| MP2 Energy | -1885.6882861 | Eh |
| Dispersion correction | -0.066503414 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.03452 | -69.87534 | 1.15918 |
| y | 0.46283 | 0.27235 | 0.73519 |
| z | 5.30221 | -5.04815 | 0.25405 |
| μ [Debye] | 3.54829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.71111825 | Eh |
| CPCM Dielectric | -0.0136471 | Eh |
| Nuclear Repulsion | 4517.99258356 | Eh |
| MP2 Energy | -1885.6882861 | Eh |
| Dispersion correction | -0.066503414 | Eh |
Report data
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