GENERAL INFO
| Title: | /3a-pph3/3a-pph3-17-ts-t2-t3/3a-pph3-17-ts-t2-t3-orcasp 3a-pph3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5184 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.012919 |
| Pd1 | O2 | 1.990125 |
| Pd1 | P31 | 2.375125 |
| O2 | H3 | 0.978647 |
| O4 | H5 | 0.978755 |
| O4 | H6 | 0.979113 |
| O7 | B9 | 1.397318 |
| O7 | H8 | 0.980296 |
| B9 | O10 | 1.370152 |
| B9 | O11 | 1.367734 |
| O10 | H29 | 0.973779 |
| O11 | H30 | 0.994752 |
| C12 | C13 | 1.396344 |
| C12 | C14 | 1.432518 |
| C13 | C17 | 1.429405 |
| C13 | H24 | 1.103207 |
| C14 | C15 | 1.388261 |
| C14 | H22 | 1.101063 |
| C15 | H23 | 1.102305 |
| C15 | C16 | 1.425726 |
| C16 | C17 | 1.442675 |
| C16 | C21 | 1.425543 |
| C17 | C18 | 1.426279 |
| C18 | H27 | 1.101553 |
| C18 | C19 | 1.387332 |
| C19 | H28 | 1.100815 |
| C19 | C20 | 1.421606 |
| C20 | H25 | 1.100628 |
| C20 | C21 | 1.387422 |
| C21 | H26 | 1.101590 |
| P31 | C32 | 1.835579 |
| P31 | C54 | 1.840995 |
| P31 | C43 | 1.836012 |
| C32 | C33 | 1.408841 |
| C32 | C41 | 1.412643 |
| C33 | C35 | 1.403955 |
| C33 | H34 | 1.100800 |
| C35 | H36 | 1.100825 |
| C35 | C37 | 1.404004 |
| C37 | H38 | 1.100858 |
| C37 | C39 | 1.405316 |
| C39 | C41 | 1.402384 |
| C39 | H40 | 1.100872 |
| C41 | H42 | 1.105913 |
| C43 | C44 | 1.409989 |
| C43 | C52 | 1.409050 |
| C44 | C46 | 1.402534 |
| C44 | H45 | 1.100580 |
| C46 | C48 | 1.404260 |
| C46 | H47 | 1.100599 |
| C48 | C49 | 1.404354 |
| C48 | H51 | 1.100766 |
| C49 | H50 | 1.100755 |
| C49 | C52 | 1.403024 |
| C52 | H53 | 1.100648 |
| C54 | C63 | 1.408116 |
| C54 | C55 | 1.416205 |
| C55 | H56 | 1.102369 |
| C55 | C57 | 1.403061 |
| C57 | H58 | 1.100862 |
| C57 | C59 | 1.406369 |
| C59 | H60 | 1.100460 |
| C59 | C61 | 1.402390 |
| C61 | H62 | 1.100673 |
| C61 | C63 | 1.404898 |
| C63 | H64 | 1.100210 |
Solvation input
| CPCM Dielectric | -0.01811747Eh |
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 | -1949.22849200 | Eh |
| Nuclear Repulsion | 4352.24245125 | Eh |
| Electronic Energy | -6301.47094325 | Eh |
| One Electron Energy | -11384.75956356 | Eh |
| Two Electron Energy | 5083.28862030 | Eh |
| Potential Energy | -3812.70842579 | Eh |
| Kinetic Energy | 1863.47993380 | Eh |
| Virial Ratio | 2.04601528 | |
| MP2 Energy | -1952.19860137 | Eh |
| Dispersion correction | -0.062012799 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.42032 | -40.54965 | 1.87068 |
| y | 10.68033 | -9.27328 | 1.40706 |
| z | -7.75656 | 8.17420 | 0.41764 |
| μ [Debye] | 6.04374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.228492 | Eh |
| CPCM Dielectric | -0.01811747 | Eh |
| Nuclear Repulsion | 4352.24245125 | Eh |
| MP2 Energy | -1952.19860137 | Eh |
| Dispersion correction | -0.062012799 | Eh |
Report data
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