GENERAL INFO
| Title: | /9h-pme3/9h-pme3-16-t2-h2o/9h-pme3-16-t2-h2o-orcasp 9h-pme3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2780 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H22BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.016152 |
| Pd1 | C12 | 2.017089 |
| Pd1 | P31 | 2.380292 |
| Pd1 | O2 | 2.175129 |
| O2 | B4 | 1.417686 |
| O2 | H3 | 0.974986 |
| B4 | O6 | 1.374021 |
| B4 | O5 | 1.348470 |
| O5 | H29 | 1.012943 |
| O6 | H30 | 0.973530 |
| O7 | H8 | 0.979334 |
| O9 | H11 | 0.974859 |
| O9 | H10 | 1.020945 |
| C12 | C14 | 1.431293 |
| C12 | C13 | 1.394079 |
| C13 | C17 | 1.429957 |
| C13 | H24 | 1.103299 |
| C14 | C15 | 1.387983 |
| C14 | H22 | 1.102126 |
| C15 | H23 | 1.102550 |
| C15 | C16 | 1.425929 |
| C16 | C21 | 1.425719 |
| C16 | C17 | 1.443329 |
| C17 | C18 | 1.426539 |
| C18 | C19 | 1.387342 |
| C18 | H27 | 1.101689 |
| C19 | C20 | 1.421633 |
| C19 | H28 | 1.100912 |
| C20 | C21 | 1.387433 |
| C20 | H25 | 1.100706 |
| C21 | H26 | 1.101744 |
| P31 | C32 | 1.844810 |
| P31 | C40 | 1.836366 |
| P31 | C36 | 1.844758 |
| C32 | H34 | 1.107736 |
| C32 | H33 | 1.109500 |
| C32 | H35 | 1.107649 |
| C36 | H39 | 1.108903 |
| C36 | H37 | 1.107659 |
| C36 | H38 | 1.107644 |
| C40 | H43 | 1.107760 |
| C40 | H42 | 1.108452 |
| C40 | H41 | 1.107350 |
Solvation input
| CPCM Dielectric | -0.01352871Eh |
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 | -1375.80238394 | Eh |
| Nuclear Repulsion | 2113.34280926 | Eh |
| Electronic Energy | -3489.14519320 | Eh |
| One Electron Energy | -6145.82012916 | Eh |
| Two Electron Energy | 2656.67493596 | Eh |
| Potential Energy | -2668.30619629 | Eh |
| Kinetic Energy | 1292.50381235 | Eh |
| Virial Ratio | 2.06444745 | |
| MP2 Energy | -1377.74770227 | Eh |
| Dispersion correction | -0.035365414 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.23691 | -48.81094 | -1.57403 |
| y | 21.71846 | -21.13965 | 0.57881 |
| z | -15.15725 | 16.00418 | 0.84692 |
| μ [Debye] | 4.77551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1375.80238394 | Eh |
| CPCM Dielectric | -0.01352871 | Eh |
| Nuclear Repulsion | 2113.34280926 | Eh |
| MP2 Energy | -1377.74770227 | Eh |
| Dispersion correction | -0.035365414 | Eh |
Report data
This HTML file
