GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-orcasp 3g-ptbu2cy-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4672 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.056334 |
| Pd1 | O27 | 1.987984 |
| Pd1 | O2 | 2.178926 |
| Pd1 | P31 | 2.409455 |
| O2 | B4 | 1.489510 |
| O2 | H3 | 0.975874 |
| B4 | O6 | 1.426134 |
| B4 | O7 | 1.661412 |
| B4 | O5 | 1.411362 |
| O5 | H30 | 0.971870 |
| O6 | H29 | 0.971570 |
| O7 | H8 | 1.019067 |
| O7 | H9 | 0.980916 |
| C10 | C11 | 1.399738 |
| C10 | C12 | 1.438220 |
| C11 | C15 | 1.427578 |
| C11 | H22 | 1.103160 |
| C12 | C13 | 1.387305 |
| C12 | H20 | 1.101914 |
| C13 | H21 | 1.102373 |
| C13 | C14 | 1.425807 |
| C14 | C19 | 1.425369 |
| C14 | C15 | 1.442467 |
| C15 | C16 | 1.426341 |
| C16 | C17 | 1.386970 |
| C16 | H25 | 1.101485 |
| C17 | H26 | 1.100761 |
| C17 | C18 | 1.421848 |
| C18 | H23 | 1.100689 |
| C18 | C19 | 1.387435 |
| C19 | H24 | 1.101533 |
| O27 | H28 | 0.977270 |
| P31 | C32 | 1.922867 |
| P31 | C58 | 1.872417 |
| P31 | C45 | 1.916204 |
| C32 | C37 | 1.537087 |
| C32 | C33 | 1.544125 |
| C32 | C41 | 1.544241 |
| C33 | H35 | 1.111063 |
| C33 | H36 | 1.110219 |
| C33 | H34 | 1.105785 |
| C37 | H40 | 1.107286 |
| C37 | H38 | 1.106377 |
| C37 | H39 | 1.111531 |
| C41 | H42 | 1.110593 |
| C41 | H43 | 1.110439 |
| C41 | H44 | 1.106858 |
| C45 | C54 | 1.540178 |
| C45 | C46 | 1.543024 |
| C45 | C50 | 1.537652 |
| C46 | H48 | 1.104706 |
| C46 | H49 | 1.106427 |
| C46 | H47 | 1.112034 |
| C50 | H53 | 1.106599 |
| C50 | H52 | 1.111778 |
| C50 | H51 | 1.105495 |
| C54 | H56 | 1.107371 |
| C54 | H55 | 1.111841 |
| C54 | H57 | 1.106716 |
| C58 | H74 | 1.113925 |
| C58 | C59 | 1.538793 |
| C58 | C71 | 1.541933 |
| C59 | H61 | 1.110223 |
| C59 | H60 | 1.107378 |
| C59 | C62 | 1.538202 |
| C62 | H63 | 1.110723 |
| C62 | H70 | 1.113108 |
| C62 | C64 | 1.533680 |
| C64 | H66 | 1.110500 |
| C64 | H65 | 1.114041 |
| C64 | C67 | 1.533709 |
| C67 | H68 | 1.110626 |
| C67 | H69 | 1.112007 |
| C67 | C71 | 1.534512 |
| C71 | H73 | 1.108957 |
| C71 | H72 | 1.112838 |
Solvation input
| CPCM Dielectric | -0.01439556Eh |
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 | -1805.52123798 | Eh |
| Nuclear Repulsion | 4167.27469137 | Eh |
| Electronic Energy | -5972.79592934 | Eh |
| One Electron Energy | -10821.99620378 | Eh |
| Two Electron Energy | 4849.20027444 | Eh |
| Potential Energy | -3525.76133645 | Eh |
| Kinetic Energy | 1720.24009848 | Eh |
| Virial Ratio | 2.04957514 | |
| MP2 Energy | -1808.35623163 | Eh |
| Dispersion correction | -0.063905151 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.46347 | -51.02625 | 1.43723 |
| y | 19.21441 | -19.07340 | 0.14101 |
| z | -1.63788 | 0.44987 | -1.18801 |
| μ [Debye] | 4.75315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.52123798 | Eh |
| CPCM Dielectric | -0.01439556 | Eh |
| Nuclear Repulsion | 4167.27469137 | Eh |
| MP2 Energy | -1808.35623163 | Eh |
| Dispersion correction | -0.063905151 | Eh |
Report data
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