GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-19-t3/3j-iprjohnphos-19-t3-orcasp 3j-iprjohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4466 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.197476 |
| Pd1 | C7 | 2.017014 |
| Pd1 | O2 | 1.988587 |
| Pd1 | P24 | 2.392761 |
| O2 | H3 | 0.976774 |
| O4 | H5 | 0.985149 |
| O4 | H6 | 0.987245 |
| C7 | C8 | 1.397414 |
| C7 | C9 | 1.432377 |
| C8 | C12 | 1.429837 |
| C8 | H19 | 1.104232 |
| C9 | C10 | 1.387768 |
| C9 | H17 | 1.101636 |
| C10 | H18 | 1.102529 |
| C10 | C11 | 1.426564 |
| C11 | C16 | 1.425354 |
| C11 | C12 | 1.442215 |
| C12 | C13 | 1.425923 |
| C13 | H22 | 1.102227 |
| C13 | C14 | 1.387682 |
| C14 | H23 | 1.100933 |
| C14 | C15 | 1.421431 |
| C15 | C16 | 1.387818 |
| C15 | H20 | 1.100650 |
| C16 | H21 | 1.101672 |
| P24 | C25 | 1.860163 |
| P24 | C46 | 1.880555 |
| P24 | C56 | 1.879748 |
| C25 | C34 | 1.425591 |
| C25 | C26 | 1.414343 |
| C26 | H33 | 1.098573 |
| C26 | C27 | 1.400190 |
| C27 | C29 | 1.402003 |
| C27 | H28 | 1.100479 |
| C29 | H30 | 1.100486 |
| C29 | C31 | 1.398388 |
| C31 | H32 | 1.100525 |
| C31 | C34 | 1.415986 |
| C34 | C35 | 1.490149 |
| C35 | C44 | 1.412926 |
| C35 | C36 | 1.417425 |
| C36 | C38 | 1.406283 |
| C36 | H37 | 1.101161 |
| C38 | C40 | 1.405383 |
| C38 | H39 | 1.100689 |
| C40 | H41 | 1.100300 |
| C40 | C42 | 1.403152 |
| C42 | H43 | 1.099684 |
| C42 | C44 | 1.403826 |
| C44 | H45 | 1.096536 |
| C46 | C52 | 1.533218 |
| C46 | H47 | 1.111586 |
| C46 | C48 | 1.534089 |
| C48 | H51 | 1.109933 |
| C48 | H49 | 1.107730 |
| C48 | H50 | 1.110217 |
| C52 | H53 | 1.108759 |
| C52 | H55 | 1.109925 |
| C52 | H54 | 1.108406 |
| C56 | C62 | 1.532340 |
| C56 | H57 | 1.111896 |
| C56 | C58 | 1.529257 |
| C58 | H59 | 1.108473 |
| C58 | H60 | 1.109036 |
| C58 | H61 | 1.110438 |
| C62 | H64 | 1.109966 |
| C62 | H63 | 1.107168 |
| C62 | H65 | 1.110938 |
Solvation input
| CPCM Dielectric | -0.01587493Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1702.05424943 | Eh |
| Nuclear Repulsion | 3805.67287804 | Eh |
| Electronic Energy | -5507.72712747 | Eh |
| One Electron Energy | -9952.50031988 | Eh |
| Two Electron Energy | 4444.77319240 | Eh |
| Potential Energy | -3318.92921588 | Eh |
| Kinetic Energy | 1616.87496645 | Eh |
| Virial Ratio | 2.05268143 | |
| MP2 Energy | -1704.72242259 | Eh |
| Dispersion correction | -0.062452202 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.82770 | -30.84429 | 1.98341 |
| y | 38.64537 | -37.02034 | 1.62503 |
| z | 4.00120 | -3.09149 | 0.90971 |
| μ [Debye] | 6.91547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.05424943 | Eh |
| CPCM Dielectric | -0.01587493 | Eh |
| Nuclear Repulsion | 3805.67287804 | Eh |
| MP2 Energy | -1704.72242259 | Eh |
| Dispersion correction | -0.062452202 | Eh |
Report data
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