GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-00-lpdoh2/3h-ptbu3-00-lpdoh2-orcasp 3h-ptbu3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4666 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H58O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.989794 |
| Pd1 | P51 | 2.282301 |
| Pd1 | O2 | 2.099838 |
| Pd1 | Pd6 | 2.839747 |
| Pd1 | O9 | 2.135482 |
| O2 | H3 | 0.980786 |
| O2 | Pd6 | 2.113238 |
| O4 | H5 | 0.980562 |
| Pd6 | P11 | 2.285199 |
| Pd6 | O9 | 2.096003 |
| Pd6 | O7 | 2.003925 |
| O7 | H8 | 0.976298 |
| O9 | H10 | 0.980500 |
| P11 | C38 | 1.946666 |
| P11 | C12 | 1.938823 |
| P11 | C25 | 1.943129 |
| C12 | C13 | 1.542110 |
| C12 | C21 | 1.540426 |
| C12 | C17 | 1.539828 |
| C13 | H14 | 1.110976 |
| C13 | H15 | 1.108272 |
| C13 | H16 | 1.102252 |
| C17 | H19 | 1.111275 |
| C17 | H20 | 1.105334 |
| C17 | H18 | 1.104770 |
| C21 | H24 | 1.105069 |
| C21 | H22 | 1.110676 |
| C21 | H23 | 1.108254 |
| C25 | C30 | 1.543795 |
| C25 | C34 | 1.540562 |
| C25 | C26 | 1.544621 |
| C26 | H27 | 1.105014 |
| C26 | H29 | 1.111255 |
| C26 | H28 | 1.101960 |
| C30 | H33 | 1.105318 |
| C30 | H31 | 1.107330 |
| C30 | H32 | 1.110660 |
| C34 | H37 | 1.111050 |
| C34 | H35 | 1.106588 |
| C34 | H36 | 1.103919 |
| C38 | C43 | 1.545779 |
| C38 | C47 | 1.538432 |
| C38 | C39 | 1.542148 |
| C39 | H40 | 1.106181 |
| C39 | H42 | 1.110054 |
| C39 | H41 | 1.110989 |
| C43 | H46 | 1.103291 |
| C43 | H44 | 1.111257 |
| C43 | H45 | 1.106559 |
| C47 | H49 | 1.111030 |
| C47 | H50 | 1.106014 |
| C47 | H48 | 1.105694 |
| P51 | C78 | 1.941089 |
| P51 | C52 | 1.941718 |
| P51 | C65 | 1.946645 |
| C52 | C57 | 1.545927 |
| C52 | C61 | 1.538507 |
| C52 | C53 | 1.541215 |
| C53 | H55 | 1.106044 |
| C53 | H56 | 1.108136 |
| C53 | H54 | 1.110728 |
| C57 | H59 | 1.108536 |
| C57 | H58 | 1.111306 |
| C57 | H60 | 1.102717 |
| C61 | H62 | 1.105849 |
| C61 | H63 | 1.111180 |
| C61 | H64 | 1.105340 |
| C65 | C66 | 1.541161 |
| C65 | C74 | 1.540446 |
| C65 | C70 | 1.541316 |
| C66 | H69 | 1.106536 |
| C66 | H68 | 1.110621 |
| C66 | H67 | 1.104003 |
| C70 | H73 | 1.107479 |
| C70 | H71 | 1.110573 |
| C70 | H72 | 1.104665 |
| C74 | H77 | 1.104175 |
| C74 | H75 | 1.111209 |
| C74 | H76 | 1.106109 |
| C78 | C83 | 1.542996 |
| C78 | C87 | 1.546560 |
| C78 | C79 | 1.539740 |
| C79 | H80 | 1.106202 |
| C79 | H81 | 1.111094 |
| C79 | H82 | 1.105249 |
| C83 | H85 | 1.107638 |
| C83 | H86 | 1.110858 |
| C83 | H84 | 1.105934 |
| C87 | H89 | 1.111441 |
| C87 | H90 | 1.102252 |
| C87 | H88 | 1.107954 |
Solvation input
| CPCM Dielectric | -0.01359044Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2183.52923867 | Eh |
| Nuclear Repulsion | 5336.64524746 | Eh |
| Electronic Energy | -7520.17448613 | Eh |
| One Electron Energy | -13733.18579906 | Eh |
| Two Electron Energy | 6213.01131293 | Eh |
| Potential Energy | -4202.05060473 | Eh |
| Kinetic Energy | 2018.52136606 | Eh |
| Virial Ratio | 2.08174690 | |
| MP2 Energy | -2186.74705353 | Eh |
| Dispersion correction | -0.084776913 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.25192 | 13.90167 | 0.64975 |
| y | 62.55145 | -62.77445 | -0.22300 |
| z | 111.44073 | -110.49065 | 0.95008 |
| μ [Debye] | 2.98004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2183.52923867 | Eh |
| CPCM Dielectric | -0.01359044 | Eh |
| Nuclear Repulsion | 5336.64524746 | Eh |
| MP2 Energy | -2186.74705353 | Eh |
| Dispersion correction | -0.084776913 | Eh |
Report data
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