GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-orcasp unlig-pdoh2-12-ts-int2-int5c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2660 |
| 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 | 2.226818 |
| Pd1 | C7 | 1.939116 |
| Pd1 | O2 | 2.163310 |
| O2 | H4 | 0.978248 |
| O2 | B5 | 1.420762 |
| O3 | H25 | 0.997639 |
| O3 | B5 | 1.350688 |
| B5 | O6 | 1.367887 |
| O6 | H24 | 0.973708 |
| C7 | C9 | 1.423878 |
| C7 | C8 | 1.389515 |
| C8 | C12 | 1.429027 |
| C8 | H19 | 1.103334 |
| C9 | C10 | 1.388505 |
| C9 | H17 | 1.100513 |
| C10 | C11 | 1.427097 |
| C10 | H18 | 1.101935 |
| C11 | C16 | 1.425546 |
| C11 | C12 | 1.443008 |
| C12 | C13 | 1.425640 |
| C13 | C14 | 1.387343 |
| C13 | H22 | 1.101132 |
| C14 | C15 | 1.421394 |
| C14 | H23 | 1.100760 |
| C15 | C16 | 1.387532 |
| C15 | H20 | 1.100495 |
| C16 | H21 | 1.101449 |
| B26 | O48 | 1.501083 |
| B26 | O27 | 1.421869 |
| B26 | O46 | 1.588301 |
| B26 | C29 | 1.637878 |
| O27 | H28 | 0.971827 |
| C29 | C44 | 1.434857 |
| C29 | C30 | 1.405230 |
| C30 | C32 | 1.428040 |
| C30 | H31 | 1.101186 |
| C32 | C41 | 1.441117 |
| C32 | C33 | 1.424281 |
| C33 | C35 | 1.388011 |
| C33 | H34 | 1.101148 |
| C35 | H36 | 1.100443 |
| C35 | C37 | 1.420776 |
| C37 | C39 | 1.388924 |
| C37 | H38 | 1.100756 |
| C39 | C41 | 1.424667 |
| C39 | H40 | 1.101609 |
| C41 | C42 | 1.428512 |
| C42 | C44 | 1.386091 |
| C42 | H43 | 1.102084 |
| C44 | H45 | 1.104394 |
| O46 | H47 | 0.976808 |
| O48 | H49 | 0.976648 |
Solvation input
| CPCM Dielectric | -0.01578822Eh |
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 | -1399.43878070 | Eh |
| Nuclear Repulsion | 3008.74224522 | Eh |
| Electronic Energy | -4408.18102592 | Eh |
| One Electron Energy | -7952.69416442 | Eh |
| Two Electron Energy | 3544.51313850 | Eh |
| Potential Energy | -2714.76353880 | Eh |
| Kinetic Energy | 1315.32475810 | Eh |
| Virial Ratio | 2.06394924 | |
| MP2 Energy | -1401.89358745 | Eh |
| Dispersion correction | -0.045449379 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.46281 | -31.15553 | 1.30727 |
| y | -96.21265 | 96.35366 | 0.14101 |
| z | -49.21103 | 48.28165 | -0.92938 |
| μ [Debye] | 4.09269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.4387807 | Eh |
| CPCM Dielectric | -0.01578822 | Eh |
| Nuclear Repulsion | 3008.74224522 | Eh |
| MP2 Energy | -1401.89358745 | Eh |
| Dispersion correction | -0.045449379 | Eh |
Report data
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