GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-orcasp unlig-pdoh2-29-int7t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2626 |
| 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 | 2.054194 |
| Pd1 | O41 | 2.155197 |
| Pd1 | O43 | 2.121229 |
| Pd1 | C22 | 2.084075 |
| C2 | C4 | 1.431327 |
| C2 | C3 | 1.398984 |
| C3 | H14 | 1.107924 |
| C3 | C7 | 1.432384 |
| C4 | H12 | 1.102204 |
| C4 | C5 | 1.386572 |
| C5 | C6 | 1.427646 |
| C5 | H13 | 1.102589 |
| C6 | C11 | 1.425036 |
| C6 | C7 | 1.441775 |
| C7 | C8 | 1.425258 |
| C8 | H17 | 1.102008 |
| C8 | C9 | 1.388148 |
| C9 | H18 | 1.100888 |
| C9 | C10 | 1.420812 |
| C10 | H15 | 1.100642 |
| C10 | C11 | 1.388050 |
| C11 | H16 | 1.101638 |
| B19 | O20 | 1.359215 |
| B19 | O39 | 1.365381 |
| B19 | O41 | 1.436320 |
| O20 | H21 | 0.973332 |
| C22 | C37 | 1.437630 |
| C22 | C23 | 1.399804 |
| C23 | C25 | 1.430820 |
| C23 | H24 | 1.105266 |
| C25 | C34 | 1.443732 |
| C25 | C26 | 1.426670 |
| C26 | C28 | 1.386960 |
| C26 | H27 | 1.101563 |
| C28 | C30 | 1.422105 |
| C28 | H29 | 1.100816 |
| C30 | H31 | 1.100557 |
| C30 | C32 | 1.386829 |
| C32 | C34 | 1.426123 |
| C32 | H33 | 1.101562 |
| C34 | C35 | 1.424674 |
| C35 | H36 | 1.102596 |
| C35 | C37 | 1.390734 |
| C37 | H38 | 1.106273 |
| O39 | H40 | 0.984003 |
| O41 | H42 | 0.985231 |
| O43 | H45 | 0.978470 |
| O43 | H44 | 0.992701 |
Solvation input
| CPCM Dielectric | -0.01569198Eh |
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 | -1223.77571187 | Eh |
| Nuclear Repulsion | 2341.48315443 | Eh |
| Electronic Energy | -3565.25886629 | Eh |
| One Electron Energy | -6377.87582272 | Eh |
| Two Electron Energy | 2812.61695642 | Eh |
| Potential Energy | -2363.69401046 | Eh |
| Kinetic Energy | 1139.91829860 | Eh |
| Virial Ratio | 2.07356441 | |
| MP2 Energy | -1225.97207917 | Eh |
| Dispersion correction | -0.038164433 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.50650 | 16.55247 | 0.04597 |
| y | -13.52330 | 14.53648 | 1.01318 |
| z | -22.93356 | 22.84531 | -0.08824 |
| μ [Debye] | 2.58768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.77571187 | Eh |
| CPCM Dielectric | -0.01569198 | Eh |
| Nuclear Repulsion | 2341.48315443 | Eh |
| MP2 Energy | -1225.97207917 | Eh |
| Dispersion correction | -0.038164433 | Eh |
Report data
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