GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-00-murxt/unlig-pdoh2-00-murxt-orcasp unlig-pdoh2-00-murxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2684 |
| 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 | O2 | 2.039485 |
| Pd1 | O26 | 2.047514 |
| Pd1 | O29 | 2.042859 |
| Pd1 | Pd28 | 2.868573 |
| Pd1 | O24 | 2.061051 |
| O2 | H3 | 0.980454 |
| O2 | B4 | 1.577507 |
| B4 | O22 | 1.418795 |
| B4 | C5 | 1.602083 |
| B4 | O24 | 1.571103 |
| C5 | C6 | 1.395086 |
| C5 | C20 | 1.430681 |
| C6 | C8 | 1.422996 |
| C6 | H7 | 1.102518 |
| C8 | C17 | 1.441638 |
| C8 | C9 | 1.425813 |
| C9 | C11 | 1.386298 |
| C9 | H10 | 1.101130 |
| C11 | H12 | 1.100274 |
| C11 | C13 | 1.421457 |
| C13 | C15 | 1.387136 |
| C13 | H14 | 1.100805 |
| C15 | C17 | 1.425122 |
| C15 | H16 | 1.101312 |
| C17 | C18 | 1.425767 |
| C18 | C20 | 1.387044 |
| C18 | H19 | 1.101782 |
| C20 | H21 | 1.103824 |
| O22 | H23 | 0.971818 |
| O24 | H25 | 0.980458 |
| O26 | H27 | 0.979219 |
| O26 | Pd28 | 2.054805 |
| Pd28 | O51 | 2.056899 |
| Pd28 | O29 | 2.049864 |
| Pd28 | O53 | 2.042820 |
| O29 | H30 | 0.980637 |
| B31 | O51 | 1.551350 |
| B31 | O49 | 1.412070 |
| B31 | C32 | 1.614766 |
| B31 | O53 | 1.594597 |
| C32 | C47 | 1.430688 |
| C32 | C33 | 1.397419 |
| C33 | C35 | 1.423705 |
| C33 | H34 | 1.105995 |
| C35 | C44 | 1.441115 |
| C35 | C36 | 1.425039 |
| C36 | C38 | 1.386337 |
| C36 | H37 | 1.101319 |
| C38 | C40 | 1.421108 |
| C38 | H39 | 1.100234 |
| C40 | H41 | 1.100751 |
| C40 | C42 | 1.387344 |
| C42 | H43 | 1.101298 |
| C42 | C44 | 1.424738 |
| C44 | C45 | 1.425866 |
| C45 | C47 | 1.386676 |
| C45 | H46 | 1.101776 |
| C47 | H48 | 1.103463 |
| O49 | H50 | 0.970862 |
| O51 | H52 | 0.980984 |
| O53 | H54 | 0.978875 |
Solvation input
| CPCM Dielectric | -0.02050489Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1678.23744058 | Eh |
| Nuclear Repulsion | 3987.29732287 | Eh |
| Electronic Energy | -5665.53476344 | Eh |
| One Electron Energy | -10343.44213270 | Eh |
| Two Electron Energy | 4677.90736925 | Eh |
| Potential Energy | -3192.19544121 | Eh |
| Kinetic Energy | 1513.95800063 | Eh |
| Virial Ratio | 2.10850991 | |
| MP2 Energy | -1681.2101976 | Eh |
| Dispersion correction | -0.054646038 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -241.16833 | 240.70557 | -0.46276 |
| y | -231.81354 | 232.23307 | 0.41953 |
| z | 69.56617 | -69.06290 | 0.50326 |
| μ [Debye] | 2.03889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1678.23744058 | Eh |
| CPCM Dielectric | -0.02050489 | Eh |
| Nuclear Repulsion | 3987.29732287 | Eh |
| MP2 Energy | -1681.2101976 | Eh |
| Dispersion correction | -0.054646038 | Eh |
Report data
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