GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-22-c5 3a-iprjohnphos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1502 |
| 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 | 2.094851 |
| Pd1 | O27 | 2.245855 |
| Pd1 | P31 | 2.244945 |
| Pd1 | C10 | 1.980202 |
| O2 | B4 | 1.351233 |
| H3 | O27 | 1.024650 |
| B4 | O6 | 1.391311 |
| B4 | O5 | 1.408209 |
| O5 | H29 | 0.980623 |
| O6 | H30 | 0.974009 |
| O7 | H8 | 0.975857 |
| O7 | H9 | 0.989234 |
| C10 | C11 | 1.398206 |
| C10 | C12 | 1.430467 |
| C11 | H22 | 1.102112 |
| C11 | C15 | 1.430319 |
| C12 | C13 | 1.389702 |
| C12 | H20 | 1.098910 |
| C13 | H21 | 1.102498 |
| C13 | C14 | 1.425285 |
| C14 | C19 | 1.425066 |
| C14 | C15 | 1.442633 |
| C15 | C16 | 1.426633 |
| C16 | H25 | 1.101279 |
| C16 | C17 | 1.387128 |
| C17 | H26 | 1.100719 |
| C17 | C18 | 1.421699 |
| C18 | C19 | 1.387251 |
| C18 | H23 | 1.100498 |
| C19 | H24 | 1.101501 |
| O27 | H28 | 0.982475 |
| P31 | C63 | 1.881539 |
| P31 | C32 | 1.853255 |
| P31 | C53 | 1.879391 |
| C32 | C41 | 1.425758 |
| C32 | C33 | 1.412556 |
| C33 | H34 | 1.097130 |
| C33 | C35 | 1.401510 |
| C35 | H36 | 1.100327 |
| C35 | C37 | 1.400777 |
| C37 | H40 | 1.100348 |
| C37 | C38 | 1.401255 |
| C38 | C41 | 1.410071 |
| C38 | H39 | 1.100356 |
| C41 | C42 | 1.496808 |
| C42 | C43 | 1.410769 |
| C42 | C51 | 1.413567 |
| C43 | H44 | 1.100671 |
| C43 | C45 | 1.404641 |
| C45 | H46 | 1.100627 |
| C45 | C47 | 1.406560 |
| C47 | H50 | 1.100793 |
| C47 | C48 | 1.405668 |
| C48 | C51 | 1.405791 |
| C48 | H49 | 1.100242 |
| C51 | H52 | 1.105926 |
| C53 | C55 | 1.536109 |
| C53 | C59 | 1.535392 |
| C53 | H54 | 1.112885 |
| C55 | H58 | 1.109664 |
| C55 | H56 | 1.105437 |
| C55 | H57 | 1.106914 |
| C59 | H60 | 1.106442 |
| C59 | H62 | 1.107765 |
| C59 | H61 | 1.109828 |
| C63 | C69 | 1.532968 |
| C63 | C65 | 1.531780 |
| C63 | H64 | 1.109243 |
| C65 | H66 | 1.110261 |
| C65 | H68 | 1.106594 |
| C65 | H67 | 1.107849 |
| C69 | H72 | 1.108339 |
| C69 | H71 | 1.109531 |
| C69 | H70 | 1.107236 |
Solvation input
| CPCM Dielectric | -0.01773498Eh |
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 | -1954.00147530 | Eh |
| Nuclear Repulsion | 4814.98954983 | Eh |
| Electronic Energy | -6768.99102513 | Eh |
| One Electron Energy | -12314.70424055 | Eh |
| Two Electron Energy | 5545.71321542 | Eh |
| Potential Energy | -3822.17086146 | Eh |
| Kinetic Energy | 1868.16938616 | Eh |
| Virial Ratio | 2.04594449 | |
| MP2 Energy | -1957.0529324 | Eh |
| Dispersion correction | -0.071924044 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.83223 | -25.66262 | 0.16961 |
| y | 68.38009 | -64.80780 | 3.57228 |
| z | -47.66454 | 48.37117 | 0.70663 |
| μ [Debye] | 9.26599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.0014753 | Eh |
| CPCM Dielectric | -0.01773498 | Eh |
| Nuclear Repulsion | 4814.98954983 | Eh |
| MP2 Energy | -1957.0529324 | Eh |
| Dispersion correction | -0.071924044 | Eh |
Report data
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