GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1/unlig-pdoh2-02-ts-rxt-int1-orcasp unlig-pdoh2-02-ts-rxt-int1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2680 |
| 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 | 2.039543 |
| Pd1 | O27 | 2.120241 |
| Pd1 | O48 | 2.026514 |
| O2 | B5 | 1.634985 |
| O2 | H4 | 0.979059 |
| O3 | B5 | 1.414977 |
| O3 | H25 | 0.970717 |
| B5 | O6 | 1.479057 |
| B5 | C7 | 1.633440 |
| O6 | H24 | 0.976575 |
| C7 | C9 | 1.441643 |
| C7 | C8 | 1.406991 |
| C8 | H19 | 1.102739 |
| C8 | C12 | 1.422850 |
| C9 | H17 | 1.100240 |
| C9 | C10 | 1.384921 |
| C10 | H18 | 1.102133 |
| C10 | C11 | 1.428349 |
| C11 | C16 | 1.423169 |
| C11 | C12 | 1.444260 |
| C12 | C13 | 1.426652 |
| C13 | C14 | 1.385655 |
| C13 | H22 | 1.100653 |
| C14 | H23 | 1.099231 |
| C14 | C15 | 1.420124 |
| C15 | C16 | 1.388226 |
| C15 | H20 | 1.100472 |
| C16 | H21 | 1.101227 |
| B26 | C29 | 1.609718 |
| B26 | O27 | 1.548806 |
| B26 | O46 | 1.407912 |
| B26 | O48 | 1.586309 |
| O27 | H28 | 0.976978 |
| C29 | C44 | 1.431880 |
| C29 | C30 | 1.393056 |
| C30 | C32 | 1.424814 |
| C30 | H31 | 1.106313 |
| C32 | C33 | 1.425765 |
| C32 | C41 | 1.441417 |
| C33 | C35 | 1.387122 |
| C33 | H34 | 1.101868 |
| C35 | C37 | 1.421543 |
| C35 | H36 | 1.100741 |
| C37 | C39 | 1.387783 |
| C37 | H38 | 1.100782 |
| C39 | C41 | 1.425273 |
| C39 | H40 | 1.101503 |
| C41 | C42 | 1.425496 |
| C42 | C44 | 1.385924 |
| C42 | H43 | 1.101769 |
| C44 | H45 | 1.101924 |
| O46 | H47 | 0.974509 |
| O48 | H49 | 0.981530 |
Solvation input
| CPCM Dielectric | -0.01763839Eh |
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 | -1399.38893158 | Eh |
| Nuclear Repulsion | 3096.89647203 | Eh |
| Electronic Energy | -4496.28540362 | Eh |
| One Electron Energy | -8128.70220041 | Eh |
| Two Electron Energy | 3632.41679679 | Eh |
| Potential Energy | -2714.48809768 | Eh |
| Kinetic Energy | 1315.09916610 | Eh |
| Virial Ratio | 2.06409385 | |
| MP2 Energy | -1401.84040545 | Eh |
| Dispersion correction | -0.046672920 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -174.73680 | 174.41755 | -0.31925 |
| y | 6.46302 | -7.18689 | -0.72388 |
| z | -7.96007 | 8.45355 | 0.49348 |
| μ [Debye] | 2.37006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.38893158 | Eh |
| CPCM Dielectric | -0.01763839 | Eh |
| Nuclear Repulsion | 3096.89647203 | Eh |
| MP2 Energy | -1401.84040545 | Eh |
| Dispersion correction | -0.046672920 | Eh |
Report data
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