GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-24-t5/3h-ptbu3-24-t5-orcasp 3h-ptbu3-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4618 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.977430 |
| Pd1 | C10 | 2.042074 |
| Pd1 | O2 | 2.179714 |
| Pd1 | P31 | 2.479670 |
| O2 | B4 | 1.488066 |
| O2 | H3 | 0.974024 |
| B4 | O6 | 1.403135 |
| B4 | O5 | 1.414678 |
| B4 | O7 | 1.716184 |
| O5 | H30 | 0.972843 |
| O6 | H29 | 0.971602 |
| O7 | H9 | 0.980186 |
| O7 | H8 | 1.015442 |
| C10 | C12 | 1.436209 |
| C10 | C11 | 1.399480 |
| C11 | C15 | 1.427033 |
| C11 | H22 | 1.102864 |
| C12 | C13 | 1.388347 |
| C12 | H20 | 1.101815 |
| C13 | H21 | 1.102289 |
| C13 | C14 | 1.425249 |
| C14 | C19 | 1.425818 |
| C14 | C15 | 1.443701 |
| C15 | C16 | 1.427198 |
| C16 | H25 | 1.101527 |
| C16 | C17 | 1.386666 |
| C17 | H26 | 1.100753 |
| C17 | C18 | 1.422259 |
| C18 | H23 | 1.100629 |
| C18 | C19 | 1.387141 |
| C19 | H24 | 1.101521 |
| O27 | H28 | 0.977114 |
| P31 | C45 | 1.947561 |
| P31 | C58 | 1.939936 |
| P31 | C32 | 1.942099 |
| C32 | C41 | 1.543679 |
| C32 | C33 | 1.547052 |
| C32 | C37 | 1.539109 |
| C33 | H36 | 1.111375 |
| C33 | H34 | 1.108390 |
| C33 | H35 | 1.102267 |
| C37 | H39 | 1.106893 |
| C37 | H40 | 1.104129 |
| C37 | H38 | 1.111391 |
| C41 | H44 | 1.110826 |
| C41 | H42 | 1.107859 |
| C41 | H43 | 1.105899 |
| C45 | C50 | 1.541436 |
| C45 | C46 | 1.545681 |
| C45 | C54 | 1.538087 |
| C46 | H49 | 1.111812 |
| C46 | H47 | 1.110397 |
| C46 | H48 | 1.103952 |
| C50 | H52 | 1.104039 |
| C50 | H51 | 1.105026 |
| C50 | H53 | 1.111483 |
| C54 | H57 | 1.111566 |
| C54 | H55 | 1.105289 |
| C54 | H56 | 1.106301 |
| C58 | C59 | 1.541052 |
| C58 | C67 | 1.539307 |
| C58 | C63 | 1.543241 |
| C59 | H61 | 1.110925 |
| C59 | H60 | 1.104828 |
| C59 | H62 | 1.108192 |
| C63 | H65 | 1.109026 |
| C63 | H64 | 1.110909 |
| C63 | H66 | 1.102375 |
| C67 | H69 | 1.111601 |
| C67 | H68 | 1.105166 |
| C67 | H70 | 1.104829 |
Solvation input
| CPCM Dielectric | -0.01481039Eh |
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 | -1728.31985385 | Eh |
| Nuclear Repulsion | 3832.20050302 | Eh |
| Electronic Energy | -5560.52035686 | Eh |
| One Electron Energy | -10048.96945854 | Eh |
| Two Electron Energy | 4488.44910167 | Eh |
| Potential Energy | -3371.71269169 | Eh |
| Kinetic Energy | 1643.39283784 | Eh |
| Virial Ratio | 2.05167785 | |
| MP2 Energy | -1731.0126551 | Eh |
| Dispersion correction | -0.060985621 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.65151 | -38.62159 | 1.02992 |
| y | -10.83645 | 10.93317 | 0.09672 |
| z | 27.21649 | -26.04860 | 1.16788 |
| μ [Debye] | 3.96555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.31985385 | Eh |
| CPCM Dielectric | -0.01481039 | Eh |
| Nuclear Repulsion | 3832.20050302 | Eh |
| MP2 Energy | -1731.0126551 | Eh |
| Dispersion correction | -0.060985621 | Eh |
Report data
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