GENERAL INFO
| Title: | /9h-pme3/9h-pme3-07-ts-c2-c3 9h-pme3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/286 |
| 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 | P31 | 2.201632 |
| Pd1 | O7 | 2.184550 |
| Pd1 | C17 | 1.976015 |
| O2 | B4 | 1.495843 |
| O2 | H3 | 0.974311 |
| B4 | O5 | 1.429240 |
| B4 | O6 | 1.479181 |
| B4 | O7 | 1.545731 |
| O5 | H29 | 0.971489 |
| O6 | H30 | 0.973425 |
| O7 | H8 | 0.976273 |
| O9 | H11 | 1.006577 |
| O9 | H10 | 0.977319 |
| H12 | C14 | 1.100319 |
| H13 | C15 | 1.102193 |
| C14 | C17 | 1.430308 |
| C14 | C15 | 1.387537 |
| C15 | C18 | 1.426439 |
| H16 | C19 | 1.101629 |
| C17 | C20 | 1.393137 |
| C18 | C19 | 1.425248 |
| C18 | C21 | 1.443031 |
| C19 | C22 | 1.387635 |
| C20 | H24 | 1.102505 |
| C20 | C21 | 1.428904 |
| C21 | C25 | 1.426623 |
| C22 | C26 | 1.421416 |
| C22 | H23 | 1.100589 |
| C25 | H27 | 1.101681 |
| C25 | C26 | 1.387408 |
| C26 | H28 | 1.100829 |
| P31 | C32 | 1.840623 |
| P31 | C36 | 1.839900 |
| P31 | C40 | 1.839454 |
| C32 | H34 | 1.108896 |
| C32 | H33 | 1.107454 |
| C32 | H35 | 1.106753 |
| C36 | H38 | 1.109249 |
| C36 | H39 | 1.107052 |
| C36 | H37 | 1.106885 |
| C40 | H41 | 1.108929 |
| C40 | H42 | 1.106992 |
| C40 | H43 | 1.107182 |
Solvation input
| CPCM Dielectric | -0.01443651Eh |
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 | -1375.83194364 | Eh |
| Nuclear Repulsion | 2147.93971394 | Eh |
| Electronic Energy | -3523.77165757 | Eh |
| One Electron Energy | -6215.11975831 | Eh |
| Two Electron Energy | 2691.34810074 | Eh |
| Potential Energy | -2668.44429424 | Eh |
| Kinetic Energy | 1292.61235060 | Eh |
| Virial Ratio | 2.06438094 | |
| MP2 Energy | -1377.7837464 | Eh |
| Dispersion correction | -0.036484172 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 76.54824 | -76.39525 | 0.15299 |
| y | 11.60199 | -8.93095 | 2.67105 |
| z | 6.30639 | -6.41871 | -0.11232 |
| μ [Debye] | 6.80638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1375.83194364 | Eh |
| CPCM Dielectric | -0.01443651 | Eh |
| Nuclear Repulsion | 2147.93971394 | Eh |
| MP2 Energy | -1377.7837464 | Eh |
| Dispersion correction | -0.036484172 | Eh |
Report data
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