GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-08-c3-boh3/3j-iprjohnphos-08-c3-boh3-orcasp 3j-iprjohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4488 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.172133 |
| Pd1 | C17 | 1.986902 |
| Pd1 | O7 | 2.178975 |
| Pd1 | P31 | 2.231770 |
| O2 | H3 | 0.974613 |
| O2 | B4 | 1.522924 |
| B4 | O7 | 1.529527 |
| B4 | O6 | 1.452474 |
| B4 | O5 | 1.436436 |
| O5 | H29 | 0.971267 |
| O6 | H30 | 0.972024 |
| O7 | H8 | 0.977276 |
| O9 | H11 | 0.975670 |
| O9 | H10 | 1.054198 |
| H12 | C14 | 1.102197 |
| H13 | C15 | 1.102227 |
| C14 | C15 | 1.388735 |
| C14 | C17 | 1.432924 |
| C15 | C18 | 1.425502 |
| H16 | C19 | 1.101709 |
| C17 | C20 | 1.392970 |
| C18 | C21 | 1.442575 |
| C18 | C19 | 1.425538 |
| C19 | C22 | 1.387622 |
| C20 | H24 | 1.100731 |
| C20 | C21 | 1.427016 |
| C21 | C25 | 1.426854 |
| C22 | C26 | 1.422019 |
| C22 | H23 | 1.100679 |
| C25 | C26 | 1.387287 |
| C25 | H27 | 1.101757 |
| C26 | H28 | 1.100934 |
| P31 | C53 | 1.874344 |
| P31 | C32 | 1.849442 |
| P31 | C63 | 1.874258 |
| C32 | C33 | 1.425487 |
| C32 | C51 | 1.411200 |
| C33 | C34 | 1.409962 |
| C33 | C40 | 1.497723 |
| C34 | C36 | 1.401942 |
| C34 | H35 | 1.100644 |
| C36 | C38 | 1.400743 |
| C36 | H37 | 1.100396 |
| C38 | C51 | 1.401672 |
| C38 | H39 | 1.100200 |
| C40 | C41 | 1.409282 |
| C40 | C49 | 1.413441 |
| C41 | H48 | 1.100403 |
| C41 | C42 | 1.404172 |
| C42 | H47 | 1.100406 |
| C42 | C43 | 1.405037 |
| C43 | H44 | 1.100691 |
| C43 | C45 | 1.405295 |
| C45 | C49 | 1.405105 |
| C45 | H46 | 1.100020 |
| C49 | H50 | 1.099546 |
| C51 | H52 | 1.097114 |
| C53 | C55 | 1.533483 |
| C53 | H54 | 1.108932 |
| C53 | C59 | 1.530847 |
| C55 | H58 | 1.108719 |
| C55 | H57 | 1.107165 |
| C55 | H56 | 1.108923 |
| C59 | H62 | 1.107287 |
| C59 | H61 | 1.110383 |
| C59 | H60 | 1.108013 |
| C63 | C65 | 1.534574 |
| C63 | H64 | 1.112538 |
| C63 | C69 | 1.538816 |
| C65 | H68 | 1.110012 |
| C65 | H67 | 1.107799 |
| C65 | H66 | 1.106706 |
| C69 | H70 | 1.108987 |
| C69 | H72 | 1.106937 |
| C69 | H71 | 1.106542 |
Solvation input
| CPCM Dielectric | -0.01758695Eh |
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 | -1954.01219685 | Eh |
| Nuclear Repulsion | 4851.63687503 | Eh |
| Electronic Energy | -6805.64907188 | Eh |
| One Electron Energy | -12389.74580775 | Eh |
| Two Electron Energy | 5584.09673588 | Eh |
| Potential Energy | -3822.19702217 | Eh |
| Kinetic Energy | 1868.18482533 | Eh |
| Virial Ratio | 2.04594158 | |
| MP2 Energy | -1957.0621657 | Eh |
| Dispersion correction | -0.072303909 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.64588 | 8.03042 | -0.61546 |
| y | 88.97627 | -87.10419 | 1.87208 |
| z | -2.28107 | 2.49199 | 0.21092 |
| μ [Debye] | 5.03761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.01219685 | Eh |
| CPCM Dielectric | -0.01758695 | Eh |
| Nuclear Repulsion | 4851.63687503 | Eh |
| MP2 Energy | -1957.0621657 | Eh |
| Dispersion correction | -0.072303909 | Eh |
Report data
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