GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-orcasp unlig-pdoh2-26-int6t-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2632 |
| 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 | O48 | 2.161965 |
| Pd1 | C29 | 2.133954 |
| Pd1 | C7 | 2.036405 |
| Pd1 | O2 | 2.106798 |
| O2 | H4 | 0.984218 |
| O2 | B5 | 1.417499 |
| O3 | B5 | 1.357575 |
| O3 | H25 | 1.001486 |
| B5 | O6 | 1.361375 |
| O6 | H24 | 0.973495 |
| C7 | C9 | 1.427850 |
| C7 | C8 | 1.395142 |
| C8 | H19 | 1.106191 |
| C8 | C12 | 1.431340 |
| C9 | H17 | 1.101469 |
| C9 | C10 | 1.386979 |
| C10 | C11 | 1.426807 |
| C10 | H18 | 1.102187 |
| C11 | C16 | 1.425359 |
| C11 | C12 | 1.442118 |
| C12 | C13 | 1.425516 |
| C13 | C14 | 1.387719 |
| C13 | H22 | 1.101827 |
| C14 | H23 | 1.100825 |
| C14 | C15 | 1.421058 |
| C15 | H20 | 1.100599 |
| C15 | C16 | 1.387660 |
| C16 | H21 | 1.101507 |
| B26 | O27 | 1.357871 |
| B26 | O48 | 1.433848 |
| B26 | O46 | 1.364125 |
| O27 | H28 | 0.973356 |
| C29 | C30 | 1.402718 |
| C29 | C44 | 1.441298 |
| C30 | H31 | 1.105635 |
| C30 | C32 | 1.431373 |
| C32 | C33 | 1.426616 |
| C32 | C41 | 1.443945 |
| C33 | H34 | 1.101431 |
| C33 | C35 | 1.386796 |
| C35 | C37 | 1.422038 |
| C35 | H36 | 1.100652 |
| C37 | H38 | 1.100455 |
| C37 | C39 | 1.386833 |
| C39 | C41 | 1.425787 |
| C39 | H40 | 1.101316 |
| C41 | C42 | 1.425188 |
| C42 | H43 | 1.102445 |
| C42 | C44 | 1.390620 |
| C44 | H45 | 1.105007 |
| O46 | H47 | 0.982694 |
| O48 | H49 | 0.986392 |
| O50 | H52 | 0.978295 |
| O50 | H51 | 0.986056 |
Solvation input
| CPCM Dielectric | -0.01671453Eh |
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 | -1475.69283723 | Eh |
| Nuclear Repulsion | 3087.47335567 | Eh |
| Electronic Energy | -4563.16619290 | Eh |
| One Electron Energy | -8212.78528823 | Eh |
| Two Electron Energy | 3649.61909533 | Eh |
| Potential Energy | -2866.84884164 | Eh |
| Kinetic Energy | 1391.15600441 | Eh |
| Virial Ratio | 2.06076733 | |
| MP2 Energy | -1478.26641482 | Eh |
| Dispersion correction | -0.044634315 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.19517 | 11.96368 | -1.23149 |
| y | -6.07439 | 6.56814 | 0.49376 |
| z | -15.77355 | 14.74598 | -1.02756 |
| μ [Debye] | 4.26555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.69283723 | Eh |
| CPCM Dielectric | -0.01671453 | Eh |
| Nuclear Repulsion | 3087.47335567 | Eh |
| MP2 Energy | -1478.26641482 | Eh |
| Dispersion correction | -0.044634315 | Eh |
Report data
This HTML file
