GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-orcasp unlig-pdoh2-27-ts-int6t-int7t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2630 |
| 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 | O46 | 2.271902 |
| Pd1 | C29 | 2.085396 |
| Pd1 | C7 | 2.055429 |
| O2 | B5 | 1.398355 |
| O2 | H4 | 0.981678 |
| O3 | B5 | 1.361692 |
| O3 | H25 | 0.989721 |
| B5 | O6 | 1.372587 |
| O6 | H24 | 0.973918 |
| C7 | C8 | 1.396469 |
| C7 | C9 | 1.432945 |
| C8 | H19 | 1.103177 |
| C8 | C12 | 1.431283 |
| C9 | H17 | 1.102271 |
| C9 | C10 | 1.386893 |
| C10 | C11 | 1.427012 |
| C10 | H18 | 1.102460 |
| C11 | C16 | 1.425133 |
| C11 | C12 | 1.441320 |
| C12 | C13 | 1.425698 |
| C13 | C14 | 1.387853 |
| C13 | H22 | 1.101882 |
| C14 | H23 | 1.100890 |
| C14 | C15 | 1.421248 |
| C15 | H20 | 1.100691 |
| C15 | C16 | 1.388049 |
| C16 | H21 | 1.101619 |
| B26 | O46 | 1.423435 |
| B26 | O48 | 1.361230 |
| B26 | O27 | 1.395413 |
| O27 | H28 | 0.989894 |
| C29 | C44 | 1.437770 |
| C29 | C30 | 1.398519 |
| C30 | C32 | 1.430489 |
| C30 | H31 | 1.103864 |
| C32 | C41 | 1.443153 |
| C32 | C33 | 1.426313 |
| C33 | H34 | 1.101508 |
| C33 | C35 | 1.387143 |
| C35 | H36 | 1.100787 |
| C35 | C37 | 1.421924 |
| C37 | C39 | 1.387014 |
| C37 | H38 | 1.100550 |
| C39 | C41 | 1.425879 |
| C39 | H40 | 1.101519 |
| C41 | C42 | 1.424895 |
| C42 | C44 | 1.390472 |
| C42 | H43 | 1.102517 |
| C44 | H45 | 1.106695 |
| O46 | H47 | 0.984236 |
| O48 | H49 | 0.973552 |
| O50 | H51 | 0.987377 |
| O50 | H52 | 0.975358 |
Solvation input
| CPCM Dielectric | -0.01557542Eh |
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 | -1475.68172157 | Eh |
| Nuclear Repulsion | 3129.14969876 | Eh |
| Electronic Energy | -4604.83142034 | Eh |
| One Electron Energy | -8297.19976639 | Eh |
| Two Electron Energy | 3692.36834605 | Eh |
| Potential Energy | -2866.95806297 | Eh |
| Kinetic Energy | 1391.27634140 | Eh |
| Virial Ratio | 2.06066759 | |
| MP2 Energy | -1478.2545619 | Eh |
| Dispersion correction | -0.045677192 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.90136 | -13.55459 | -0.65323 |
| y | 12.74562 | -12.23696 | 0.50866 |
| z | -26.96005 | 27.36470 | 0.40465 |
| μ [Debye] | 2.34229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.68172157 | Eh |
| CPCM Dielectric | -0.01557542 | Eh |
| Nuclear Repulsion | 3129.14969876 | Eh |
| MP2 Energy | -1478.2545619 | Eh |
| Dispersion correction | -0.045677192 | Eh |
Report data
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