GENERAL INFO
| Title: | /3w-tbuxphos/3w-tbuxphos-77-ts-t5ob-t6ob-4mps/3w-tbuxphos-77-ts-t5ob-t6ob-4mps-orcasp 3w-tbuxphos-77-ts-t5ob-t6ob-4mps-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3544 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.216256 |
| Pd1 | O2 | 1.994016 |
| Pd1 | O4 | 2.103591 |
| Pd1 | P13 | 2.251039 |
| O2 | H3 | 0.980463 |
| O4 | H11 | 1.328451 |
| O4 | B5 | 1.467772 |
| B5 | O10 | 1.674170 |
| B5 | O8 | 1.403572 |
| B5 | O6 | 1.477835 |
| O6 | H7 | 0.977893 |
| O8 | H9 | 0.971426 |
| O10 | H12 | 0.977406 |
| O10 | H11 | 1.169681 |
| P13 | C73 | 1.937733 |
| P13 | C14 | 1.931405 |
| P13 | C27 | 1.863342 |
| C14 | C23 | 1.538938 |
| C14 | C19 | 1.538417 |
| C14 | C15 | 1.540117 |
| C15 | H18 | 1.106561 |
| C15 | H17 | 1.110416 |
| C15 | H16 | 1.107561 |
| C19 | H22 | 1.104890 |
| C19 | H20 | 1.108138 |
| C19 | H21 | 1.111117 |
| C23 | H26 | 1.106021 |
| C23 | H24 | 1.110888 |
| C23 | H25 | 1.103211 |
| C27 | C34 | 1.427170 |
| C27 | C28 | 1.416176 |
| C28 | H86 | 1.095908 |
| C28 | C29 | 1.399291 |
| C29 | C31 | 1.400464 |
| C29 | H30 | 1.100307 |
| C31 | H32 | 1.100468 |
| C31 | C33 | 1.398447 |
| C33 | C34 | 1.415359 |
| C33 | H87 | 1.099900 |
| C34 | C35 | 1.502854 |
| C35 | C62 | 1.423063 |
| C35 | C36 | 1.421909 |
| C36 | C37 | 1.524598 |
| C36 | C47 | 1.405295 |
| C37 | C38 | 1.533337 |
| C37 | C42 | 1.541362 |
| C37 | H46 | 1.108101 |
| C38 | H39 | 1.106367 |
| C38 | H40 | 1.109028 |
| C38 | H41 | 1.110011 |
| C42 | H44 | 1.109685 |
| C42 | H43 | 1.107323 |
| C42 | H45 | 1.109858 |
| C47 | C49 | 1.406241 |
| C47 | H48 | 1.100523 |
| C49 | C50 | 1.525552 |
| C49 | C60 | 1.405787 |
| C50 | H59 | 1.113264 |
| C50 | C51 | 1.531935 |
| C50 | C55 | 1.540861 |
| C51 | H54 | 1.109980 |
| C51 | H52 | 1.108383 |
| C51 | H53 | 1.108396 |
| C55 | H57 | 1.112513 |
| C55 | H58 | 1.109483 |
| C55 | H56 | 1.109924 |
| C60 | C62 | 1.410453 |
| C60 | H61 | 1.098812 |
| C62 | C63 | 1.529661 |
| C63 | C65 | 1.541636 |
| C63 | H64 | 1.108889 |
| C63 | C69 | 1.536757 |
| C65 | H68 | 1.109588 |
| C65 | H66 | 1.106586 |
| C65 | H67 | 1.109954 |
| C69 | H71 | 1.107372 |
| C69 | H72 | 1.109827 |
| C69 | H70 | 1.108826 |
| C73 | C78 | 1.537695 |
| C73 | C82 | 1.543886 |
| C73 | C74 | 1.539127 |
| C74 | H75 | 1.106499 |
| C74 | H76 | 1.110849 |
| C74 | H77 | 1.107357 |
| C78 | H80 | 1.106727 |
| C78 | H81 | 1.110755 |
| C78 | H79 | 1.106667 |
| C82 | H84 | 1.111195 |
| C82 | H83 | 1.107236 |
| C82 | H85 | 1.105262 |
Solvation input
| CPCM Dielectric | -0.01398828Eh |
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 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.18569532 | Eh |
| Nuclear Repulsion | 5546.28308636 | Eh |
| Electronic Energy | -7546.46878168 | Eh |
| One Electron Energy | -13837.84429934 | Eh |
| Two Electron Energy | 6291.37551766 | Eh |
| Potential Energy | -3914.20296375 | Eh |
| Kinetic Energy | 1914.01726843 | Eh |
| Virial Ratio | 2.04501967 | |
| MP2 Energy | -2003.4273246 | Eh |
| Dispersion correction | -0.081502781 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.69391 | -22.84835 | 1.84556 |
| y | -102.41813 | 101.32586 | -1.09228 |
| z | -38.27785 | 37.65002 | -0.62783 |
| μ [Debye] | 5.67985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.18569532 | Eh |
| CPCM Dielectric | -0.01398828 | Eh |
| Nuclear Repulsion | 5546.28308636 | Eh |
| MP2 Energy | -2003.4273246 | Eh |
| Dispersion correction | -0.081502781 | Eh |
Report data
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