GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-orcasp unlig-pdoh2-32-rmurxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2620 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H22B2O8Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C5 | 1.941892 |
| Pd1 | O22 | 2.081029 |
| Pd1 | O53 | 2.101021 |
| Pd1 | Pd28 | 2.816686 |
| B2 | O26 | 1.706547 |
| B2 | O3 | 1.417536 |
| B2 | O24 | 1.388561 |
| B2 | O22 | 1.526313 |
| O3 | H4 | 0.971951 |
| C5 | C20 | 1.424999 |
| C5 | C6 | 1.390805 |
| C6 | H7 | 1.100858 |
| C6 | C8 | 1.429769 |
| C8 | C9 | 1.426551 |
| C8 | C17 | 1.443314 |
| C9 | H10 | 1.101416 |
| C9 | C11 | 1.387088 |
| C11 | H12 | 1.100723 |
| C11 | C13 | 1.421339 |
| C13 | C15 | 1.387275 |
| C13 | H14 | 1.100472 |
| C15 | C17 | 1.425388 |
| C15 | H16 | 1.101377 |
| C17 | C18 | 1.426148 |
| C18 | C20 | 1.387707 |
| C18 | H19 | 1.101814 |
| C20 | H21 | 1.100262 |
| O22 | H23 | 0.973713 |
| O24 | H25 | 0.973281 |
| O26 | H27 | 0.976167 |
| O26 | Pd28 | 2.100441 |
| Pd28 | O49 | 2.080735 |
| Pd28 | C32 | 1.942002 |
| B29 | O49 | 1.526393 |
| B29 | O51 | 1.388595 |
| B29 | O53 | 1.705976 |
| B29 | O30 | 1.417548 |
| O30 | H31 | 0.971941 |
| C32 | C33 | 1.390823 |
| C32 | C47 | 1.424986 |
| C33 | C35 | 1.429811 |
| C33 | H34 | 1.100879 |
| C35 | C36 | 1.426555 |
| C35 | C44 | 1.443311 |
| C36 | C38 | 1.387107 |
| C36 | H37 | 1.101419 |
| C38 | H39 | 1.100721 |
| C38 | C40 | 1.421317 |
| C40 | H41 | 1.100476 |
| C40 | C42 | 1.387269 |
| C42 | C44 | 1.425390 |
| C42 | H43 | 1.101374 |
| C44 | C45 | 1.426132 |
| C45 | C47 | 1.387696 |
| C45 | H46 | 1.101812 |
| C47 | H48 | 1.100256 |
| O49 | H50 | 0.973707 |
| O51 | H52 | 0.973285 |
| O53 | H54 | 0.976175 |
Solvation input
| CPCM Dielectric | -0.02624200Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| B | 1.9200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1678.27605681 | Eh |
| Nuclear Repulsion | 3720.68059677 | Eh |
| Electronic Energy | -5398.95665357 | Eh |
| One Electron Energy | -9810.60489283 | Eh |
| Two Electron Energy | 4411.64823926 | Eh |
| Potential Energy | -3192.54732214 | Eh |
| Kinetic Energy | 1514.27126533 | Eh |
| Virial Ratio | 2.10830608 | |
| MP2 Energy | -1681.25467484 | Eh |
| Dispersion correction | -0.050115912 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.63147 | -22.33948 | -0.70801 |
| y | 6.62462 | -6.84603 | -0.22141 |
| z | -93.12130 | 96.17109 | 3.04979 |
| μ [Debye] | 7.97797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1678.27605681 | Eh |
| CPCM Dielectric | -0.026242 | Eh |
| Nuclear Repulsion | 3720.68059677 | Eh |
| MP2 Energy | -1681.25467484 | Eh |
| Dispersion correction | -0.050115912 | Eh |
Report data
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