GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-25-int6t/unlig-pdoh2-25-int6t-orcasp unlig-pdoh2-25-int6t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2634 |
| 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 | O2 | 2.095852 |
| Pd1 | C7 | 2.037232 |
| Pd1 | C29 | 2.120960 |
| Pd1 | O48 | 2.161826 |
| O2 | B5 | 1.415086 |
| O2 | H4 | 0.982663 |
| O3 | H25 | 0.994851 |
| O3 | B5 | 1.350219 |
| B5 | O6 | 1.365965 |
| O6 | H24 | 0.973416 |
| C7 | C8 | 1.395692 |
| C7 | C9 | 1.428743 |
| C8 | H19 | 1.106581 |
| C8 | C12 | 1.431211 |
| C9 | C10 | 1.386977 |
| C9 | H17 | 1.101657 |
| C10 | C11 | 1.426924 |
| C10 | H18 | 1.102390 |
| C11 | C16 | 1.425303 |
| C11 | C12 | 1.442210 |
| C12 | C13 | 1.425626 |
| C13 | H22 | 1.101899 |
| C13 | C14 | 1.387809 |
| C14 | C15 | 1.421066 |
| C14 | H23 | 1.100876 |
| C15 | H20 | 1.100648 |
| C15 | C16 | 1.387791 |
| C16 | H21 | 1.101612 |
| B26 | O48 | 1.434255 |
| B26 | O27 | 1.358560 |
| B26 | O46 | 1.365695 |
| O27 | H28 | 0.973286 |
| C29 | C44 | 1.440992 |
| C29 | C30 | 1.403324 |
| C30 | H31 | 1.105548 |
| C30 | C32 | 1.431074 |
| C32 | C33 | 1.426301 |
| C32 | C41 | 1.443371 |
| C33 | H34 | 1.101442 |
| C33 | C35 | 1.386965 |
| C35 | C37 | 1.421924 |
| C35 | H36 | 1.100697 |
| C37 | C39 | 1.386952 |
| C37 | H38 | 1.100479 |
| C39 | C41 | 1.425667 |
| C39 | H40 | 1.101398 |
| C41 | C42 | 1.425228 |
| C42 | H43 | 1.102505 |
| C42 | C44 | 1.390440 |
| C44 | H45 | 1.105451 |
| O46 | H47 | 0.982676 |
| O48 | H49 | 0.986036 |
Solvation input
| CPCM Dielectric | -0.01558092Eh |
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 | -1399.44659375 | Eh |
| Nuclear Repulsion | 2836.60426027 | Eh |
| Electronic Energy | -4236.05085402 | Eh |
| One Electron Energy | -7607.43505264 | Eh |
| Two Electron Energy | 3371.38419862 | Eh |
| Potential Energy | -2714.56773231 | Eh |
| Kinetic Energy | 1315.12113856 | Eh |
| Virial Ratio | 2.06411991 | |
| MP2 Energy | -1401.89387633 | Eh |
| Dispersion correction | -0.041950141 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.47930 | 13.61664 | -0.86266 |
| y | -9.54575 | 10.36326 | 0.81751 |
| z | -31.09340 | 30.87914 | -0.21426 |
| μ [Debye] | 3.06958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.44659375 | Eh |
| CPCM Dielectric | -0.01558092 | Eh |
| Nuclear Repulsion | 2836.60426027 | Eh |
| MP2 Energy | -1401.89387633 | Eh |
| Dispersion correction | -0.041950141 | Eh |
Report data
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