GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-orcasp 9e-pcbu3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2982 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.192349 |
| Pd1 | P28 | 2.237602 |
| Pd1 | O2 | 2.147873 |
| Pd1 | C9 | 1.976934 |
| O2 | H3 | 0.976588 |
| O2 | B4 | 1.545374 |
| B4 | O7 | 1.545113 |
| B4 | O5 | 1.433574 |
| B4 | O6 | 1.435404 |
| O5 | H27 | 0.971621 |
| O6 | H26 | 0.971881 |
| O7 | H8 | 0.976895 |
| C9 | C10 | 1.392217 |
| C9 | C11 | 1.430183 |
| C10 | C14 | 1.428016 |
| C10 | H21 | 1.102481 |
| C11 | H19 | 1.101771 |
| C11 | C12 | 1.388143 |
| C12 | H20 | 1.102058 |
| C12 | C13 | 1.425403 |
| C13 | C18 | 1.425641 |
| C13 | C14 | 1.443644 |
| C14 | C15 | 1.426901 |
| C15 | H24 | 1.101670 |
| C15 | C16 | 1.387158 |
| C16 | C17 | 1.421754 |
| C16 | H25 | 1.100840 |
| C17 | H22 | 1.100578 |
| C17 | C18 | 1.387341 |
| C18 | H23 | 1.101636 |
| P28 | C40 | 1.849637 |
| P28 | C51 | 1.854385 |
| P28 | C29 | 1.847248 |
| C29 | C30 | 1.559080 |
| C29 | H39 | 1.107576 |
| C29 | C36 | 1.560129 |
| C30 | H35 | 1.106809 |
| C30 | C31 | 1.551850 |
| C30 | H34 | 1.105819 |
| C31 | H33 | 1.107324 |
| C31 | C36 | 1.551027 |
| C31 | H32 | 1.108480 |
| C36 | H37 | 1.109586 |
| C36 | H38 | 1.107738 |
| C40 | H47 | 1.111099 |
| C40 | C48 | 1.558115 |
| C40 | C41 | 1.556463 |
| C41 | C44 | 1.549098 |
| C41 | H43 | 1.108233 |
| C41 | H42 | 1.110056 |
| C44 | H45 | 1.107641 |
| C44 | H46 | 1.109041 |
| C44 | C48 | 1.550222 |
| C48 | H49 | 1.108852 |
| C48 | H50 | 1.108170 |
| C51 | H61 | 1.110586 |
| C51 | C52 | 1.558171 |
| C51 | C58 | 1.559260 |
| C52 | H53 | 1.106303 |
| C52 | H57 | 1.108212 |
| C52 | C54 | 1.550761 |
| C54 | C58 | 1.550034 |
| C54 | H55 | 1.109563 |
| C54 | H56 | 1.107411 |
| C58 | H59 | 1.109097 |
| C58 | H60 | 1.108288 |
Solvation input
| CPCM Dielectric | -0.01486446Eh |
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 | -1648.52322411 | Eh |
| Nuclear Repulsion | 3476.09853968 | Eh |
| Electronic Energy | -5124.62176378 | Eh |
| One Electron Energy | -9228.74442294 | Eh |
| Two Electron Energy | 4104.12265916 | Eh |
| Potential Energy | -3212.45525842 | Eh |
| Kinetic Energy | 1563.93203432 | Eh |
| Virial Ratio | 2.05408879 | |
| MP2 Energy | -1651.03950226 | Eh |
| Dispersion correction | -0.054491178 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.37801 | 16.83864 | 0.46063 |
| y | -39.97366 | 37.87606 | -2.09760 |
| z | -80.56530 | 78.67803 | -1.88727 |
| μ [Debye] | 7.26702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.52322411 | Eh |
| CPCM Dielectric | -0.01486446 | Eh |
| Nuclear Repulsion | 3476.09853968 | Eh |
| MP2 Energy | -1651.03950226 | Eh |
| Dispersion correction | -0.054491178 | Eh |
Report data
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