GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-orcasp 3k-phjohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4402 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.314505 |
| Pd1 | O4 | 2.027553 |
| Pd1 | C8 | 2.234045 |
| Pd1 | C7 | 2.289857 |
| Pd1 | O2 | 1.995945 |
| O2 | H3 | 0.989170 |
| O4 | H5 | 0.978394 |
| H6 | C7 | 1.099978 |
| C7 | C9 | 1.435545 |
| C7 | C8 | 1.420422 |
| C8 | C12 | 1.447056 |
| C8 | H19 | 1.100447 |
| C9 | H17 | 1.100611 |
| C9 | C10 | 1.377513 |
| C10 | C11 | 1.436725 |
| C10 | H18 | 1.100571 |
| C11 | C12 | 1.436889 |
| C11 | C16 | 1.421302 |
| C12 | C13 | 1.416756 |
| C13 | H22 | 1.100732 |
| C13 | C14 | 1.391759 |
| C14 | C15 | 1.415341 |
| C14 | H23 | 1.099979 |
| C15 | C16 | 1.391617 |
| C15 | H20 | 1.100679 |
| C16 | H21 | 1.101217 |
| P24 | C25 | 1.860901 |
| P24 | C57 | 1.843770 |
| P24 | C46 | 1.841565 |
| C25 | C44 | 1.407388 |
| C25 | C26 | 1.423374 |
| C26 | C38 | 1.409912 |
| C26 | C27 | 1.491304 |
| C27 | C36 | 1.411945 |
| C27 | C28 | 1.411427 |
| C28 | H35 | 1.100817 |
| C28 | C29 | 1.402328 |
| C29 | H30 | 1.100849 |
| C29 | C31 | 1.405359 |
| C31 | C33 | 1.404388 |
| C31 | H32 | 1.101043 |
| C33 | H34 | 1.100941 |
| C33 | C36 | 1.403541 |
| C36 | H37 | 1.101072 |
| C38 | H39 | 1.100733 |
| C38 | C40 | 1.401370 |
| C40 | H43 | 1.100561 |
| C40 | C41 | 1.400510 |
| C41 | H42 | 1.100510 |
| C41 | C44 | 1.402667 |
| C44 | H45 | 1.098569 |
| C46 | C55 | 1.406265 |
| C46 | C47 | 1.416403 |
| C47 | C49 | 1.400723 |
| C47 | H48 | 1.104024 |
| C49 | C51 | 1.406149 |
| C49 | H50 | 1.100830 |
| C51 | C53 | 1.401367 |
| C51 | H52 | 1.100782 |
| C53 | C55 | 1.404835 |
| C53 | H54 | 1.100579 |
| C55 | H56 | 1.098388 |
| C57 | C66 | 1.405708 |
| C57 | C58 | 1.412935 |
| C58 | C60 | 1.401388 |
| C58 | H59 | 1.100029 |
| C60 | H61 | 1.100671 |
| C60 | C62 | 1.405796 |
| C62 | H63 | 1.100789 |
| C62 | C64 | 1.401846 |
| C64 | C66 | 1.403566 |
| C64 | H65 | 1.100607 |
| C66 | H67 | 1.096588 |
Solvation input
| CPCM Dielectric | -0.02014394Eh |
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 | -1927.62963614 | Eh |
| Nuclear Repulsion | 4936.01569633 | Eh |
| Electronic Energy | -6863.64533247 | Eh |
| One Electron Energy | -12513.77222657 | Eh |
| Two Electron Energy | 5650.12689410 | Eh |
| Potential Energy | -3769.09831460 | Eh |
| Kinetic Energy | 1841.46867846 | Eh |
| Virial Ratio | 2.04678926 | |
| MP2 Energy | -1930.67148232 | Eh |
| Dispersion correction | -0.075113481 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.75351 | -44.52774 | -0.77423 |
| y | -121.55231 | 118.73033 | -2.82198 |
| z | 50.04133 | -47.86642 | 2.17492 |
| μ [Debye] | 9.26738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.62963614 | Eh |
| CPCM Dielectric | -0.02014394 | Eh |
| Nuclear Repulsion | 4936.01569633 | Eh |
| MP2 Energy | -1930.67148232 | Eh |
| Dispersion correction | -0.075113481 | Eh |
Report data
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