GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-orcasp unlig-pdoh2-16-int6c-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2652 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H22B2O7Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C29 | 1.971454 |
| Pd1 | C7 | 1.963179 |
| Pd1 | O2 | 2.226078 |
| O2 | H4 | 1.024405 |
| O2 | B5 | 1.392882 |
| O3 | B5 | 1.366699 |
| O3 | H25 | 0.982617 |
| B5 | O6 | 1.382777 |
| O6 | H24 | 0.973511 |
| C7 | C8 | 1.395046 |
| C7 | C9 | 1.430315 |
| C8 | H19 | 1.101540 |
| C8 | C12 | 1.428516 |
| C9 | H17 | 1.101187 |
| C9 | C10 | 1.390938 |
| C10 | C11 | 1.426792 |
| C10 | H18 | 1.102013 |
| C11 | C16 | 1.425731 |
| C11 | C12 | 1.444023 |
| C12 | C13 | 1.427369 |
| C13 | C14 | 1.386790 |
| C13 | H22 | 1.101489 |
| C14 | C15 | 1.422047 |
| C14 | H23 | 1.100760 |
| C15 | H20 | 1.100485 |
| C15 | C16 | 1.386936 |
| C16 | H21 | 1.101480 |
| B26 | O48 | 1.362763 |
| B26 | O27 | 1.365178 |
| B26 | O46 | 1.421647 |
| O27 | H28 | 0.983170 |
| C29 | C44 | 1.436924 |
| C29 | C30 | 1.398189 |
| C30 | H31 | 1.102406 |
| C30 | C32 | 1.429813 |
| C32 | C33 | 1.426602 |
| C32 | C41 | 1.443514 |
| C33 | H34 | 1.101353 |
| C33 | C35 | 1.386942 |
| C35 | C37 | 1.421849 |
| C35 | H36 | 1.100731 |
| C37 | H38 | 1.100474 |
| C37 | C39 | 1.386950 |
| C39 | C41 | 1.425614 |
| C39 | H40 | 1.101458 |
| C41 | C42 | 1.424905 |
| C42 | H43 | 1.102175 |
| C42 | C44 | 1.389801 |
| C44 | H45 | 1.102910 |
| O46 | H47 | 0.981345 |
| O48 | H49 | 0.973329 |
| O50 | H52 | 0.981801 |
| O50 | H51 | 0.980405 |
Solvation input
| CPCM Dielectric | -0.01522631Eh |
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 | -1475.73944146 | Eh |
| Nuclear Repulsion | 3119.84385521 | Eh |
| Electronic Energy | -4595.58329667 | Eh |
| One Electron Energy | -8278.89658130 | Eh |
| Two Electron Energy | 3683.31328463 | Eh |
| Potential Energy | -2866.99288951 | Eh |
| Kinetic Energy | 1391.25344805 | Eh |
| Virial Ratio | 2.06072653 | |
| MP2 Energy | -1478.32118889 | Eh |
| Dispersion correction | -0.045211808 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.68304 | -28.88889 | -0.20585 |
| y | -77.11522 | 76.83506 | -0.28017 |
| z | -4.49963 | 4.15460 | -0.34503 |
| μ [Debye] | 1.24500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.73944146 | Eh |
| CPCM Dielectric | -0.01522631 | Eh |
| Nuclear Repulsion | 3119.84385521 | Eh |
| MP2 Energy | -1478.32118889 | Eh |
| Dispersion correction | -0.045211808 | Eh |
Report data
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