GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-orcasp 3j-iprjohnphos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4456 |
| 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 | C10 | 2.029152 |
| Pd1 | O27 | 1.991337 |
| Pd1 | O2 | 2.188130 |
| Pd1 | P31 | 2.381794 |
| O2 | B4 | 1.469383 |
| O2 | H3 | 0.974916 |
| B4 | O7 | 1.705714 |
| B4 | O5 | 1.424296 |
| B4 | O6 | 1.409501 |
| O5 | H30 | 0.971249 |
| O6 | H29 | 0.971207 |
| O7 | H9 | 0.988874 |
| O7 | H8 | 1.006970 |
| C10 | C11 | 1.399816 |
| C10 | C12 | 1.436969 |
| C11 | H22 | 1.102854 |
| C11 | C15 | 1.431178 |
| C12 | H20 | 1.099696 |
| C12 | C13 | 1.386407 |
| C13 | C14 | 1.427848 |
| C13 | H21 | 1.102525 |
| C14 | C19 | 1.424861 |
| C14 | C15 | 1.441725 |
| C15 | C16 | 1.425286 |
| C16 | C17 | 1.387978 |
| C16 | H25 | 1.101846 |
| C17 | H26 | 1.100822 |
| C17 | C18 | 1.420924 |
| C18 | H23 | 1.100694 |
| C18 | C19 | 1.388178 |
| C19 | H24 | 1.101625 |
| O27 | H28 | 0.977081 |
| P31 | C32 | 1.860435 |
| P31 | C63 | 1.881881 |
| P31 | C53 | 1.882824 |
| C32 | C51 | 1.414913 |
| C32 | C33 | 1.428263 |
| C33 | C34 | 1.492608 |
| C33 | C45 | 1.417094 |
| C34 | C35 | 1.413405 |
| C34 | C43 | 1.414366 |
| C35 | H42 | 1.099971 |
| C35 | C36 | 1.405279 |
| C36 | H37 | 1.100682 |
| C36 | C38 | 1.407440 |
| C38 | H39 | 1.101021 |
| C38 | C40 | 1.404273 |
| C40 | H41 | 1.099903 |
| C40 | C43 | 1.402405 |
| C43 | H44 | 1.095393 |
| C45 | H46 | 1.100276 |
| C45 | C47 | 1.397790 |
| C47 | C49 | 1.402032 |
| C47 | H48 | 1.100465 |
| C49 | H50 | 1.100458 |
| C49 | C51 | 1.399641 |
| C51 | H52 | 1.098744 |
| C53 | H54 | 1.111479 |
| C53 | C55 | 1.533117 |
| C53 | C59 | 1.534891 |
| C55 | H56 | 1.108597 |
| C55 | H58 | 1.109873 |
| C55 | H57 | 1.108247 |
| C59 | H61 | 1.109885 |
| C59 | H60 | 1.107817 |
| C59 | H62 | 1.110130 |
| C63 | C69 | 1.529624 |
| C63 | H64 | 1.111773 |
| C63 | C65 | 1.532118 |
| C65 | H66 | 1.106874 |
| C65 | H67 | 1.110782 |
| C65 | H68 | 1.109944 |
| C69 | H70 | 1.108088 |
| C69 | H72 | 1.109202 |
| C69 | H71 | 1.110347 |
Solvation input
| CPCM Dielectric | -0.01742079Eh |
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 | -1953.95792831 | Eh |
| Nuclear Repulsion | 4754.25141626 | Eh |
| Electronic Energy | -6708.20934457 | Eh |
| One Electron Energy | -12194.67924879 | Eh |
| Two Electron Energy | 5486.46990422 | Eh |
| Potential Energy | -3822.02883571 | Eh |
| Kinetic Energy | 1868.07090740 | Eh |
| Virial Ratio | 2.04597632 | |
| MP2 Energy | -1957.00351936 | Eh |
| Dispersion correction | -0.069827213 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.20767 | -26.33714 | 1.87053 |
| y | 11.69429 | -10.94836 | 0.74593 |
| z | 34.30577 | -33.14529 | 1.16048 |
| μ [Debye] | 5.90770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.95792831 | Eh |
| CPCM Dielectric | -0.01742079 | Eh |
| Nuclear Repulsion | 4754.25141626 | Eh |
| MP2 Energy | -1957.00351936 | Eh |
| Dispersion correction | -0.069827213 | Eh |
Report data
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