GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-orcasp unlig-pdoh2-19-int7c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2646 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H19BO4Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C2 | 1.973498 |
| Pd1 | O43 | 2.238887 |
| Pd1 | C22 | 1.971256 |
| C2 | C3 | 1.396739 |
| C2 | C4 | 1.428077 |
| C3 | C7 | 1.429032 |
| C3 | H14 | 1.102888 |
| C4 | C5 | 1.387435 |
| C4 | H12 | 1.099498 |
| C5 | H13 | 1.102175 |
| C5 | C6 | 1.425573 |
| C6 | C7 | 1.442694 |
| C6 | C11 | 1.425504 |
| C7 | C8 | 1.426727 |
| C8 | H17 | 1.101653 |
| C8 | C9 | 1.387261 |
| C9 | C10 | 1.421671 |
| C9 | H18 | 1.100854 |
| C10 | C11 | 1.387421 |
| C10 | H15 | 1.100651 |
| C11 | H16 | 1.101642 |
| B19 | O41 | 1.391263 |
| B19 | O20 | 1.367714 |
| B19 | O39 | 1.407529 |
| O20 | H21 | 0.981166 |
| C22 | C23 | 1.398927 |
| C22 | C37 | 1.434551 |
| C23 | H24 | 1.103548 |
| C23 | C25 | 1.429952 |
| C25 | C26 | 1.426846 |
| C25 | C34 | 1.443001 |
| C26 | H27 | 1.101700 |
| C26 | C28 | 1.387099 |
| C28 | C30 | 1.421765 |
| C28 | H29 | 1.100753 |
| C30 | C32 | 1.387218 |
| C30 | H31 | 1.100495 |
| C32 | C34 | 1.425548 |
| C32 | H33 | 1.101485 |
| C34 | C35 | 1.425339 |
| C35 | C37 | 1.389324 |
| C35 | H36 | 1.102209 |
| C37 | H38 | 1.101497 |
| O39 | H40 | 0.978466 |
| O41 | H42 | 0.974723 |
| O43 | H44 | 0.978522 |
| O43 | H45 | 0.990892 |
Solvation input
| CPCM Dielectric | -0.01534005Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| B | 1.9200 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1223.80926136 | Eh |
| Nuclear Repulsion | 2386.26568540 | Eh |
| Electronic Energy | -3610.07494676 | Eh |
| One Electron Energy | -6467.55878327 | Eh |
| Two Electron Energy | 2857.48383652 | Eh |
| Potential Energy | -2363.80933931 | Eh |
| Kinetic Energy | 1140.00007795 | Eh |
| Virial Ratio | 2.07351682 | |
| MP2 Energy | -1226.01762001 | Eh |
| Dispersion correction | -0.039226393 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.36765 | -11.17854 | -0.81089 |
| y | -97.32728 | 98.02470 | 0.69742 |
| z | 16.03426 | -15.19035 | 0.84391 |
| μ [Debye] | 3.46294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.80926136 | Eh |
| CPCM Dielectric | -0.01534005 | Eh |
| Nuclear Repulsion | 2386.2656854 | Eh |
| MP2 Energy | -1226.01762001 | Eh |
| Dispersion correction | -0.039226393 | Eh |
Report data
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