GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-orcasp unlig-pdoh2-28-int7t-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2628 |
| 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 | O50 | 2.116096 |
| Pd1 | C7 | 2.060776 |
| Pd1 | O48 | 2.134593 |
| Pd1 | C29 | 2.083453 |
| O2 | H4 | 0.976257 |
| O2 | B5 | 1.385842 |
| O3 | B5 | 1.378005 |
| O3 | H25 | 0.994930 |
| B5 | O6 | 1.371839 |
| O6 | H24 | 0.973189 |
| C7 | C8 | 1.399698 |
| C7 | C9 | 1.431521 |
| C8 | H19 | 1.107817 |
| C8 | C12 | 1.431060 |
| C9 | C10 | 1.387200 |
| C9 | H17 | 1.101727 |
| C10 | C11 | 1.427502 |
| C10 | H18 | 1.102589 |
| C11 | C16 | 1.425266 |
| C11 | C12 | 1.441832 |
| C12 | C13 | 1.425369 |
| C13 | H22 | 1.102300 |
| C13 | C14 | 1.387958 |
| C14 | C15 | 1.421181 |
| C14 | H23 | 1.100919 |
| C15 | H20 | 1.100657 |
| C15 | C16 | 1.388086 |
| C16 | H21 | 1.101664 |
| B26 | O48 | 1.432177 |
| B26 | O27 | 1.359825 |
| B26 | O46 | 1.363866 |
| O27 | H28 | 0.973679 |
| C29 | C30 | 1.403682 |
| C29 | C44 | 1.435387 |
| C30 | H31 | 1.108246 |
| C30 | C32 | 1.433691 |
| C32 | C41 | 1.440660 |
| C32 | C33 | 1.424367 |
| C33 | H34 | 1.101886 |
| C33 | C35 | 1.388296 |
| C35 | C37 | 1.420617 |
| C35 | H36 | 1.100783 |
| C37 | H38 | 1.100575 |
| C37 | C39 | 1.388146 |
| C39 | C41 | 1.424782 |
| C39 | H40 | 1.101517 |
| C41 | C42 | 1.428290 |
| C42 | C44 | 1.386363 |
| C42 | H43 | 1.102619 |
| C44 | H45 | 1.102489 |
| O46 | H47 | 0.985602 |
| O48 | H49 | 0.984080 |
| O50 | H51 | 0.987403 |
| O50 | H52 | 0.998804 |
Solvation input
| CPCM Dielectric | -0.01621801Eh |
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 | -1475.70736578 | Eh |
| Nuclear Repulsion | 3112.85510019 | Eh |
| Electronic Energy | -4588.56246597 | Eh |
| One Electron Energy | -8264.48113067 | Eh |
| Two Electron Energy | 3675.91866470 | Eh |
| Potential Energy | -2866.85199082 | Eh |
| Kinetic Energy | 1391.14462503 | Eh |
| Virial Ratio | 2.06078645 | |
| MP2 Energy | -1478.27772946 | Eh |
| Dispersion correction | -0.044523640 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.17640 | -3.97895 | 0.19745 |
| y | 4.89819 | -4.12133 | 0.77686 |
| z | -61.08631 | 59.74012 | -1.34620 |
| μ [Debye] | 3.98239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.70736578 | Eh |
| CPCM Dielectric | -0.01621801 | Eh |
| Nuclear Repulsion | 3112.85510019 | Eh |
| MP2 Energy | -1478.27772946 | Eh |
| Dispersion correction | -0.044523640 | Eh |
Report data
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