GENERAL INFO
| Title: | /9h-pme3/9h-pme3-18-t3-boh3 9h-pme3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/264 |
| 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 | 2.384323 |
| Pd1 | O2 | 2.003440 |
| Pd1 | O4 | 2.195785 |
| Pd1 | C12 | 2.020385 |
| O2 | H3 | 0.978572 |
| O4 | H5 | 0.990662 |
| O4 | H6 | 0.979611 |
| O7 | B9 | 1.392298 |
| O7 | H8 | 0.990195 |
| B9 | O11 | 1.368987 |
| B9 | O10 | 1.380454 |
| O10 | H29 | 0.973106 |
| O11 | H30 | 1.011340 |
| C12 | C14 | 1.430817 |
| C12 | C13 | 1.398070 |
| C13 | H24 | 1.106278 |
| C13 | C17 | 1.431666 |
| C14 | H22 | 1.101924 |
| C14 | C15 | 1.387631 |
| C15 | H23 | 1.102202 |
| C15 | C16 | 1.426773 |
| C16 | C21 | 1.425502 |
| C16 | C17 | 1.442335 |
| C17 | C18 | 1.425469 |
| C18 | H27 | 1.101760 |
| C18 | C19 | 1.387643 |
| C19 | C20 | 1.421155 |
| C19 | H28 | 1.100760 |
| C20 | C21 | 1.387468 |
| C20 | H25 | 1.100535 |
| C21 | H26 | 1.101410 |
| P31 | C32 | 1.833449 |
| P31 | C40 | 1.842867 |
| P31 | C36 | 1.842523 |
| C32 | H33 | 1.106699 |
| C32 | H34 | 1.106870 |
| C32 | H35 | 1.108086 |
| C36 | H38 | 1.109248 |
| C36 | H39 | 1.107637 |
| C36 | H37 | 1.107667 |
| C40 | H43 | 1.108838 |
| C40 | H41 | 1.108958 |
| C40 | H42 | 1.108173 |
Solvation input
| CPCM Dielectric | -0.01589321Eh |
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 | -1375.80392484 | Eh |
| Nuclear Repulsion | 2082.78493725 | Eh |
| Electronic Energy | -3458.58886208 | Eh |
| One Electron Energy | -6083.66259020 | Eh |
| Two Electron Energy | 2625.07372812 | Eh |
| Potential Energy | -2668.27312024 | Eh |
| Kinetic Energy | 1292.46919541 | Eh |
| Virial Ratio | 2.06447715 | |
| MP2 Energy | -1377.75133135 | Eh |
| Dispersion correction | -0.034777875 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.36425 | 45.14622 | 0.78197 |
| y | 27.07845 | -29.57726 | -2.49881 |
| z | -20.51271 | 20.52422 | 0.01151 |
| μ [Debye] | 6.65528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1375.80392484 | Eh |
| CPCM Dielectric | -0.01589321 | Eh |
| Nuclear Repulsion | 2082.78493725 | Eh |
| MP2 Energy | -1377.75133135 | Eh |
| Dispersion correction | -0.034777875 | Eh |
Report data
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