GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-22-ts-int2-int5t/unlig-pdoh2-22-ts-int2-int5t-orcasp unlig-pdoh2-22-ts-int2-int5t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2640 |
| 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 | O46 | 2.043433 |
| Pd1 | O2 | 2.137827 |
| Pd1 | C7 | 1.958958 |
| O2 | H4 | 0.977677 |
| O2 | B5 | 1.426393 |
| O3 | B5 | 1.354290 |
| O3 | H25 | 0.982474 |
| B5 | O6 | 1.360353 |
| O6 | H24 | 0.974400 |
| C7 | C9 | 1.428283 |
| C7 | C8 | 1.391508 |
| C8 | H19 | 1.100831 |
| C8 | C12 | 1.428329 |
| C9 | C10 | 1.388845 |
| C9 | H17 | 1.101039 |
| C10 | C11 | 1.424975 |
| C10 | H18 | 1.101664 |
| C11 | C12 | 1.443438 |
| C11 | C16 | 1.425621 |
| C12 | C13 | 1.426640 |
| C13 | H22 | 1.101175 |
| C13 | C14 | 1.386699 |
| C14 | H23 | 1.100663 |
| C14 | C15 | 1.421757 |
| C15 | C16 | 1.386858 |
| C15 | H20 | 1.100433 |
| C16 | H21 | 1.101305 |
| B26 | C29 | 1.648951 |
| B26 | O46 | 1.598353 |
| B26 | O48 | 1.460548 |
| B26 | O27 | 1.431959 |
| O27 | H28 | 0.971640 |
| C29 | C44 | 1.438694 |
| C29 | C30 | 1.401140 |
| C30 | C32 | 1.428162 |
| C30 | H31 | 1.102288 |
| C32 | C33 | 1.425588 |
| C32 | C41 | 1.442747 |
| C33 | C35 | 1.387417 |
| C33 | H34 | 1.101642 |
| C35 | C37 | 1.421381 |
| C35 | H36 | 1.100554 |
| C37 | C39 | 1.390104 |
| C37 | H38 | 1.101003 |
| C39 | H40 | 1.101637 |
| C39 | C41 | 1.424785 |
| C41 | C42 | 1.428458 |
| C42 | H43 | 1.101676 |
| C42 | C44 | 1.384063 |
| C44 | H45 | 1.103752 |
| O46 | H47 | 0.977382 |
| O48 | H49 | 0.975328 |
Solvation input
| CPCM Dielectric | -0.01686700Eh |
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 | -1399.43422617 | Eh |
| Nuclear Repulsion | 2989.94744489 | Eh |
| Electronic Energy | -4389.38167106 | Eh |
| One Electron Energy | -7914.51784813 | Eh |
| Two Electron Energy | 3525.13617706 | Eh |
| Potential Energy | -2714.68548529 | Eh |
| Kinetic Energy | 1315.25125912 | Eh |
| Virial Ratio | 2.06400524 | |
| MP2 Energy | -1401.88948742 | Eh |
| Dispersion correction | -0.045359477 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.59938 | -26.01419 | 1.58519 |
| y | -23.14444 | 22.29326 | -0.85118 |
| z | -74.33675 | 73.16725 | -1.16950 |
| μ [Debye] | 5.45454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.43422617 | Eh |
| CPCM Dielectric | -0.016867 | Eh |
| Nuclear Repulsion | 2989.94744489 | Eh |
| MP2 Energy | -1401.88948742 | Eh |
| Dispersion correction | -0.045359477 | Eh |
Report data
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