GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-orcasp unlig-pdoh2-33-ts-int6c-re-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2618 |
| 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 | C29 | 2.001381 |
| Pd1 | C7 | 2.007098 |
| Pd1 | O2 | 2.198757 |
| O2 | B5 | 1.419510 |
| O2 | H4 | 0.974673 |
| O3 | H25 | 0.998212 |
| O3 | B5 | 1.346592 |
| B5 | O6 | 1.371343 |
| O6 | H24 | 0.973636 |
| C7 | C8 | 1.397603 |
| C7 | C9 | 1.433106 |
| C8 | H19 | 1.101208 |
| C8 | C12 | 1.425320 |
| C9 | H17 | 1.100302 |
| C9 | C10 | 1.384307 |
| C10 | H18 | 1.101743 |
| C10 | C11 | 1.427438 |
| C11 | C16 | 1.423790 |
| C11 | C12 | 1.443382 |
| C12 | C13 | 1.426740 |
| C13 | C14 | 1.387299 |
| C13 | H22 | 1.101441 |
| C14 | C15 | 1.421131 |
| C14 | H23 | 1.100708 |
| C15 | C16 | 1.388354 |
| C15 | H20 | 1.100561 |
| C16 | H21 | 1.101495 |
| B26 | O27 | 1.370724 |
| B26 | O48 | 1.372436 |
| B26 | O46 | 1.394320 |
| O27 | H28 | 0.980867 |
| C29 | C30 | 1.402180 |
| C29 | C44 | 1.438030 |
| C30 | H31 | 1.101179 |
| C30 | C32 | 1.428862 |
| C32 | C33 | 1.426688 |
| C32 | C41 | 1.443665 |
| C33 | H34 | 1.101161 |
| C33 | C35 | 1.387210 |
| C35 | C37 | 1.421025 |
| C35 | H36 | 1.100625 |
| C37 | H38 | 1.100294 |
| C37 | C39 | 1.388071 |
| C39 | C41 | 1.423367 |
| C39 | H40 | 1.101270 |
| C41 | C42 | 1.427295 |
| C42 | H43 | 1.101714 |
| C42 | C44 | 1.387616 |
| C44 | H45 | 1.100434 |
| O46 | H47 | 0.981672 |
| O48 | H49 | 0.972921 |
Solvation input
| CPCM Dielectric | -0.01626339Eh |
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 | -1399.45894119 | Eh |
| Nuclear Repulsion | 2866.65753989 | Eh |
| Electronic Energy | -4266.11648108 | Eh |
| One Electron Energy | -7668.62109789 | Eh |
| Two Electron Energy | 3402.50461681 | Eh |
| Potential Energy | -2714.85771936 | Eh |
| Kinetic Energy | 1315.39877817 | Eh |
| Virial Ratio | 2.06390470 | |
| MP2 Energy | -1401.92357297 | Eh |
| Dispersion correction | -0.042003697 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.12354 | 22.03888 | -0.08467 |
| y | -89.40932 | 89.19662 | -0.21269 |
| z | -31.74544 | 32.33061 | 0.58517 |
| μ [Debye] | 1.59715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.45894119 | Eh |
| CPCM Dielectric | -0.01626339 | Eh |
| Nuclear Repulsion | 2866.65753989 | Eh |
| MP2 Energy | -1401.92357297 | Eh |
| Dispersion correction | -0.042003697 | Eh |
Report data
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