GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-23-int5t/unlig-pdoh2-23-int5t-orcasp unlig-pdoh2-23-int5t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2638 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H20B2O6Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.128007 |
| Pd1 | C7 | 1.988626 |
| Pd1 | C29 | 2.345734 |
| Pd1 | O48 | 2.012717 |
| O2 | H4 | 0.978688 |
| O2 | B5 | 1.412336 |
| O3 | B5 | 1.362650 |
| O3 | H25 | 0.983635 |
| B5 | O6 | 1.360238 |
| O6 | H24 | 0.973398 |
| C7 | C9 | 1.428664 |
| C7 | C8 | 1.390331 |
| C8 | H19 | 1.101091 |
| C8 | C12 | 1.428770 |
| C9 | H17 | 1.102874 |
| C9 | C10 | 1.388455 |
| C10 | C11 | 1.424844 |
| C10 | H18 | 1.101847 |
| C11 | C16 | 1.425806 |
| C11 | C12 | 1.442732 |
| C12 | C13 | 1.426463 |
| C13 | C14 | 1.386898 |
| C13 | H22 | 1.101460 |
| C14 | H23 | 1.100719 |
| C14 | C15 | 1.421751 |
| C15 | H20 | 1.100518 |
| C15 | C16 | 1.386963 |
| C16 | H21 | 1.101415 |
| B26 | O46 | 1.441077 |
| B26 | O27 | 1.414224 |
| B26 | C29 | 1.646167 |
| B26 | O48 | 1.680435 |
| O27 | H28 | 0.973206 |
| C29 | C30 | 1.413033 |
| C29 | C44 | 1.441326 |
| C30 | C32 | 1.438707 |
| C30 | H31 | 1.102763 |
| C32 | C41 | 1.441097 |
| C32 | C33 | 1.422410 |
| C33 | H34 | 1.100903 |
| C33 | C35 | 1.390549 |
| C35 | C37 | 1.418320 |
| C35 | H36 | 1.100805 |
| C37 | H38 | 1.100509 |
| C37 | C39 | 1.389396 |
| C39 | H40 | 1.101292 |
| C39 | C41 | 1.422985 |
| C41 | C42 | 1.434535 |
| C42 | H43 | 1.102376 |
| C42 | C44 | 1.383550 |
| C44 | H45 | 1.102108 |
| O46 | H47 | 0.972005 |
| O48 | H49 | 0.979653 |
Solvation input
| CPCM Dielectric | -0.01878579Eh |
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 | -1399.43939697 | Eh |
| Nuclear Repulsion | 2983.68066197 | Eh |
| Electronic Energy | -4383.12005894 | Eh |
| One Electron Energy | -7901.04290808 | Eh |
| Two Electron Energy | 3517.92284913 | Eh |
| Potential Energy | -2714.57237403 | Eh |
| Kinetic Energy | 1315.13297705 | Eh |
| Virial Ratio | 2.06410486 | |
| MP2 Energy | -1401.89933002 | Eh |
| Dispersion correction | -0.044948708 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.19884 | -35.62520 | 1.57364 |
| y | 14.70379 | -12.86299 | 1.84079 |
| z | -18.69814 | 17.29795 | -1.40019 |
| μ [Debye] | 7.11040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.43939697 | Eh |
| CPCM Dielectric | -0.01878579 | Eh |
| Nuclear Repulsion | 2983.68066197 | Eh |
| MP2 Energy | -1401.89933002 | Eh |
| Dispersion correction | -0.044948708 | Eh |
Report data
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