GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-orcasp unlig-pdoh2-30-ts-int7t-int8t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2624 |
| 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 | O41 | 2.154045 |
| Pd1 | C2 | 2.210236 |
| Pd1 | O43 | 2.081720 |
| Pd1 | H44 | 1.955302 |
| Pd1 | C22 | 2.017055 |
| C2 | C4 | 1.433358 |
| C2 | C3 | 1.397501 |
| C3 | H14 | 1.105037 |
| C3 | C7 | 1.424990 |
| C4 | H12 | 1.102713 |
| C4 | C5 | 1.385861 |
| C5 | H13 | 1.102067 |
| C5 | C6 | 1.427464 |
| C6 | C11 | 1.425181 |
| C6 | C7 | 1.443464 |
| C7 | C8 | 1.426188 |
| C8 | H17 | 1.101948 |
| C8 | C9 | 1.386893 |
| C9 | C10 | 1.421724 |
| C9 | H18 | 1.100712 |
| C10 | C11 | 1.387715 |
| C10 | H15 | 1.100734 |
| C11 | H16 | 1.101429 |
| B19 | O41 | 1.432361 |
| B19 | O39 | 1.366561 |
| B19 | O20 | 1.359149 |
| O20 | H21 | 0.973167 |
| C22 | C37 | 1.433675 |
| C22 | C23 | 1.397433 |
| C23 | C25 | 1.431035 |
| C23 | H24 | 1.104361 |
| C25 | C26 | 1.426401 |
| C25 | C34 | 1.443549 |
| C26 | C28 | 1.386957 |
| C26 | H27 | 1.101464 |
| C28 | C30 | 1.421850 |
| C28 | H29 | 1.100717 |
| C30 | H31 | 1.100437 |
| C30 | C32 | 1.386779 |
| C32 | C34 | 1.425955 |
| C32 | H33 | 1.101395 |
| C34 | C35 | 1.424803 |
| C35 | C37 | 1.390428 |
| C35 | H36 | 1.102256 |
| C37 | H38 | 1.103776 |
| O39 | H40 | 0.983232 |
| O41 | H42 | 0.983618 |
| O43 | H44 | 1.199010 |
| O43 | H45 | 0.979318 |
Solvation input
| CPCM Dielectric | -0.01594072Eh |
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 | -1223.74441561 | Eh |
| Nuclear Repulsion | 2365.61262082 | Eh |
| Electronic Energy | -3589.35703643 | Eh |
| One Electron Energy | -6425.61551012 | Eh |
| Two Electron Energy | 2836.25847369 | Eh |
| Potential Energy | -2363.66602479 | Eh |
| Kinetic Energy | 1139.92160918 | Eh |
| Virial Ratio | 2.07353383 | |
| MP2 Energy | -1225.94898668 | Eh |
| Dispersion correction | -0.038260417 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.39127 | 33.22456 | -1.16671 |
| y | -39.87427 | 39.59071 | -0.28356 |
| z | -27.20280 | 26.65922 | -0.54358 |
| μ [Debye] | 3.35007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.74441561 | Eh |
| CPCM Dielectric | -0.01594072 | Eh |
| Nuclear Repulsion | 2365.61262082 | Eh |
| MP2 Energy | -1225.94898668 | Eh |
| Dispersion correction | -0.038260417 | Eh |
Report data
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