GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/161 |
| 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 | O2 | 2.107755 |
| Pd1 | C4 | 1.952770 |
| Pd1 | O51 | 2.068688 |
| Pd1 | O29 | 2.210723 |
| O2 | H21 | 0.983202 |
| O2 | H3 | 1.011446 |
| C4 | C6 | 1.427462 |
| C4 | C5 | 1.394776 |
| C5 | H16 | 1.103583 |
| C5 | C9 | 1.430412 |
| C6 | C7 | 1.387675 |
| C6 | H14 | 1.101081 |
| C7 | C8 | 1.426780 |
| C7 | H15 | 1.102120 |
| C8 | C13 | 1.425373 |
| C8 | C9 | 1.442824 |
| C9 | C10 | 1.426084 |
| C10 | C11 | 1.387577 |
| C10 | H19 | 1.101493 |
| C11 | H20 | 1.100837 |
| C11 | C12 | 1.421254 |
| C12 | C13 | 1.387582 |
| C12 | H17 | 1.100593 |
| C13 | H18 | 1.101574 |
| O22 | B24 | 1.406304 |
| O22 | H23 | 0.974642 |
| B24 | O25 | 1.367297 |
| B24 | O27 | 1.363945 |
| O25 | H26 | 0.979675 |
| O27 | H28 | 0.980925 |
| O29 | H30 | 0.976709 |
| O29 | B31 | 1.520341 |
| B31 | C32 | 1.617111 |
| B31 | O49 | 1.431504 |
| B31 | O51 | 1.565728 |
| C32 | C33 | 1.432718 |
| C32 | C47 | 1.395356 |
| C33 | H34 | 1.102244 |
| C33 | C35 | 1.390183 |
| C35 | H36 | 1.102260 |
| C35 | C37 | 1.428428 |
| C37 | C46 | 1.443541 |
| C37 | C38 | 1.425118 |
| C38 | C40 | 1.387273 |
| C38 | H39 | 1.101366 |
| C40 | H41 | 1.100553 |
| C40 | C42 | 1.421680 |
| C42 | C43 | 1.386884 |
| C42 | H45 | 1.100576 |
| C43 | C46 | 1.426890 |
| C43 | H44 | 1.101297 |
| C46 | C47 | 1.430191 |
| C47 | H48 | 1.102440 |
| O49 | H50 | 0.970870 |
| O51 | H52 | 0.977902 |
Solvation input
| CPCM Dielectric | -0.01455731Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1475.72391473 | Eh |
| Nuclear Repulsion | 3155.35006518 | Eh |
| Electronic Energy | -4631.07397991 | Eh |
| One Electron Energy | -8350.95120761 | Eh |
| Two Electron Energy | 3719.87722769 | Eh |
| Potential Energy | -2866.97639632 | Eh |
| Kinetic Energy | 1391.25248159 | Eh |
| Virial Ratio | 2.06071611 | |
| MP2 Energy | -1478.29607262 | Eh |
| Dispersion correction | -0.044568075 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.12406 | 12.70585 | -0.41821 |
| y | -132.07776 | 131.88616 | -0.19160 |
| z | -14.18240 | 14.53148 | 0.34908 |
| μ [Debye] | 1.46780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.72391473 | Eh |
| CPCM Dielectric | -0.01455731 | Eh |
| Nuclear Repulsion | 3155.35006518 | Eh |
| MP2 Energy | -1478.29607262 | Eh |
| Dispersion correction | -0.044568075 | Eh |
Report data
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