GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-23-ts-c5-c6 3a-iprjohnphos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1500 |
| 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 | O2 | 2.119059 |
| Pd1 | O27 | 2.018079 |
| Pd1 | C10 | 2.166188 |
| Pd1 | P31 | 2.254494 |
| O2 | H3 | 0.989136 |
| O2 | B4 | 1.517748 |
| B4 | O6 | 1.444959 |
| B4 | O7 | 1.548408 |
| B4 | O5 | 1.440681 |
| O5 | H29 | 0.971376 |
| O6 | H30 | 0.972158 |
| O7 | H8 | 1.338552 |
| O7 | H9 | 0.977823 |
| H8 | C10 | 1.338074 |
| C10 | C11 | 1.403504 |
| C10 | C12 | 1.435751 |
| C11 | C15 | 1.423267 |
| C11 | H22 | 1.102785 |
| C12 | H20 | 1.100340 |
| C12 | C13 | 1.384169 |
| C13 | H21 | 1.101945 |
| C13 | C14 | 1.428259 |
| C14 | C19 | 1.424512 |
| C14 | C15 | 1.445035 |
| C15 | C16 | 1.427173 |
| C16 | H25 | 1.101253 |
| C16 | C17 | 1.386704 |
| C17 | H26 | 1.100504 |
| C17 | C18 | 1.421951 |
| C18 | C19 | 1.388139 |
| C18 | H23 | 1.100693 |
| C19 | H24 | 1.101447 |
| O27 | H28 | 0.979767 |
| P31 | C53 | 1.879257 |
| P31 | C63 | 1.881457 |
| P31 | C32 | 1.854287 |
| C32 | C41 | 1.425384 |
| C32 | C33 | 1.411406 |
| C33 | C35 | 1.401524 |
| C33 | H34 | 1.097075 |
| C35 | H36 | 1.100426 |
| C35 | C37 | 1.401262 |
| C37 | H40 | 1.100448 |
| C37 | C38 | 1.401223 |
| C38 | C41 | 1.410632 |
| C38 | H39 | 1.100560 |
| C41 | C42 | 1.493947 |
| C42 | C43 | 1.411651 |
| C42 | C51 | 1.411041 |
| C43 | H44 | 1.100892 |
| C43 | C45 | 1.402925 |
| C45 | C47 | 1.405878 |
| C45 | H46 | 1.100752 |
| C47 | H50 | 1.100842 |
| C47 | C48 | 1.403933 |
| C48 | C51 | 1.405714 |
| C48 | H49 | 1.102272 |
| C51 | H52 | 1.100775 |
| C53 | C59 | 1.534947 |
| C53 | C55 | 1.537211 |
| C53 | H54 | 1.112770 |
| C55 | H58 | 1.109433 |
| C55 | H57 | 1.106537 |
| C55 | H56 | 1.106531 |
| C59 | H61 | 1.109990 |
| C59 | H62 | 1.107675 |
| C59 | H60 | 1.106487 |
| C63 | C65 | 1.532335 |
| C63 | C69 | 1.533116 |
| C63 | H64 | 1.109605 |
| C65 | H68 | 1.106879 |
| C65 | H66 | 1.110031 |
| C65 | H67 | 1.106957 |
| C69 | H72 | 1.108289 |
| C69 | H71 | 1.110055 |
| C69 | H70 | 1.107336 |
Solvation input
| CPCM Dielectric | -0.01739969Eh |
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 | -1953.94092246 | Eh |
| Nuclear Repulsion | 4833.74181458 | Eh |
| Electronic Energy | -6787.68273704 | Eh |
| One Electron Energy | -12352.90164552 | Eh |
| Two Electron Energy | 5565.21890847 | Eh |
| Potential Energy | -3821.99067513 | Eh |
| Kinetic Energy | 1868.04975267 | Eh |
| Virial Ratio | 2.04597906 | |
| MP2 Energy | -1956.99642517 | Eh |
| Dispersion correction | -0.071447623 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.26296 | -27.76267 | 1.50028 |
| y | 88.68160 | -85.48460 | 3.19700 |
| z | -29.77270 | 29.43735 | -0.33534 |
| μ [Debye] | 9.01679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.94092246 | Eh |
| CPCM Dielectric | -0.01739969 | Eh |
| Nuclear Repulsion | 4833.74181458 | Eh |
| MP2 Energy | -1956.99642517 | Eh |
| Dispersion correction | -0.071447623 | Eh |
Report data
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