GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-orcasp 3d-pcpt3-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4920 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.270097 |
| Pd1 | O2 | 2.095532 |
| Pd1 | P31 | 2.264179 |
| Pd1 | C10 | 1.972863 |
| O2 | B4 | 1.327854 |
| H3 | O27 | 0.976726 |
| B4 | O5 | 1.388266 |
| B4 | O6 | 1.440710 |
| O5 | H29 | 0.973986 |
| O6 | H30 | 0.974888 |
| O7 | H9 | 0.977005 |
| O7 | H8 | 0.983824 |
| C10 | C12 | 1.427896 |
| C10 | C11 | 1.390832 |
| C11 | H22 | 1.101639 |
| C11 | C15 | 1.427883 |
| C12 | C13 | 1.389045 |
| C12 | H20 | 1.099584 |
| C13 | H21 | 1.102020 |
| C13 | C14 | 1.425191 |
| C14 | C19 | 1.425698 |
| C14 | C15 | 1.443395 |
| C15 | C16 | 1.427064 |
| C16 | C17 | 1.387281 |
| C16 | H25 | 1.101700 |
| C17 | H26 | 1.100886 |
| C17 | C18 | 1.421899 |
| C18 | H23 | 1.100643 |
| C18 | C19 | 1.387444 |
| C19 | H24 | 1.101656 |
| O27 | H28 | 1.012414 |
| P31 | C46 | 1.867140 |
| P31 | C32 | 1.867144 |
| P31 | C60 | 1.861822 |
| C32 | H45 | 1.110137 |
| C32 | C33 | 1.556709 |
| C32 | C42 | 1.565089 |
| C33 | H41 | 1.106534 |
| C33 | H40 | 1.109664 |
| C33 | C34 | 1.536873 |
| C34 | H36 | 1.112598 |
| C34 | C37 | 1.532436 |
| C34 | H35 | 1.108864 |
| C37 | H39 | 1.112309 |
| C37 | H38 | 1.108540 |
| C37 | C42 | 1.538233 |
| C42 | H43 | 1.109877 |
| C42 | H44 | 1.107353 |
| C46 | C57 | 1.547675 |
| C46 | H47 | 1.111925 |
| C46 | C48 | 1.563575 |
| C48 | H49 | 1.107798 |
| C48 | H56 | 1.111050 |
| C48 | C50 | 1.547350 |
| C50 | H55 | 1.111215 |
| C50 | H51 | 1.108046 |
| C50 | C52 | 1.535463 |
| C52 | H54 | 1.108746 |
| C52 | H53 | 1.112185 |
| C52 | C57 | 1.534616 |
| C57 | H58 | 1.107584 |
| C57 | H59 | 1.107559 |
| C60 | C62 | 1.543542 |
| C60 | H61 | 1.110853 |
| C60 | C71 | 1.538833 |
| C62 | H64 | 1.106648 |
| C62 | H63 | 1.111495 |
| C62 | C65 | 1.556471 |
| C65 | H70 | 1.107909 |
| C65 | H66 | 1.108556 |
| C65 | C67 | 1.552305 |
| C67 | H68 | 1.109757 |
| C67 | H69 | 1.108129 |
| C67 | C71 | 1.535949 |
| C71 | H72 | 1.105464 |
| C71 | H73 | 1.110936 |
Solvation input
| CPCM Dielectric | -0.01575602Eh |
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 | -1842.39418495 | Eh |
| Nuclear Repulsion | 4356.93494891 | Eh |
| Electronic Energy | -6199.32913387 | Eh |
| One Electron Energy | -11251.11182643 | Eh |
| Two Electron Energy | 5051.78269256 | Eh |
| Potential Energy | -3599.49143249 | Eh |
| Kinetic Energy | 1757.09724753 | Eh |
| Virial Ratio | 2.04854423 | |
| MP2 Energy | -1845.27728659 | Eh |
| Dispersion correction | -0.064653900 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.30341 | -49.83988 | -1.53647 |
| y | -86.22722 | 84.26175 | -1.96547 |
| z | -28.73794 | 26.69695 | -2.04099 |
| μ [Debye] | 8.19289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.39418495 | Eh |
| CPCM Dielectric | -0.01575602 | Eh |
| Nuclear Repulsion | 4356.93494891 | Eh |
| MP2 Energy | -1845.27728659 | Eh |
| Dispersion correction | -0.064653900 | Eh |
Report data
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