GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-09-int3 unlig-pdoh2-09-int3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/159 |
| 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 | O22 | 2.182452 |
| Pd1 | O2 | 2.129455 |
| Pd1 | O25 | 2.041183 |
| Pd1 | C4 | 1.956027 |
| O2 | H21 | 0.979259 |
| O2 | H3 | 0.990961 |
| C4 | C6 | 1.428788 |
| C4 | C5 | 1.397175 |
| C5 | C9 | 1.432105 |
| C5 | H16 | 1.105179 |
| C6 | H14 | 1.100606 |
| C6 | C7 | 1.386379 |
| C7 | C8 | 1.427791 |
| C7 | H15 | 1.102054 |
| C8 | C13 | 1.424917 |
| C8 | C9 | 1.442055 |
| C9 | C10 | 1.425223 |
| C10 | C11 | 1.387925 |
| C10 | H19 | 1.101634 |
| C11 | H20 | 1.100714 |
| C11 | C12 | 1.420625 |
| C12 | C13 | 1.387779 |
| C12 | H17 | 1.100443 |
| C13 | H18 | 1.101383 |
| O22 | H23 | 0.977192 |
| O22 | B24 | 1.525731 |
| B24 | O25 | 1.584865 |
| B24 | O27 | 1.433034 |
| B24 | C29 | 1.606243 |
| O25 | H26 | 0.979507 |
| O27 | H28 | 0.970915 |
| C29 | C30 | 1.431117 |
| C29 | C44 | 1.394354 |
| C30 | H31 | 1.101833 |
| C30 | C32 | 1.386203 |
| C32 | H33 | 1.102246 |
| C32 | C34 | 1.426281 |
| C34 | C35 | 1.443414 |
| C34 | C42 | 1.425936 |
| C35 | C44 | 1.426165 |
| C35 | C36 | 1.426621 |
| C36 | H37 | 1.101811 |
| C36 | C38 | 1.387197 |
| C38 | H41 | 1.100875 |
| C38 | C39 | 1.421877 |
| C39 | C42 | 1.387409 |
| C39 | H40 | 1.100839 |
| C42 | H43 | 1.101762 |
| C44 | H45 | 1.102811 |
Solvation input
| CPCM Dielectric | -0.01595156Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1223.79221548 | Eh |
| Nuclear Repulsion | 2314.24387392 | Eh |
| Electronic Energy | -3538.03608940 | Eh |
| One Electron Energy | -6324.41790837 | Eh |
| Two Electron Energy | 2786.38181897 | Eh |
| Potential Energy | -2363.76993260 | Eh |
| Kinetic Energy | 1139.97771711 | Eh |
| Virial Ratio | 2.07352293 | |
| MP2 Energy | -1225.98805158 | Eh |
| Dispersion correction | -0.036831312 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.18158 | -63.47129 | 0.71029 |
| y | -94.15897 | 95.58705 | 1.42808 |
| z | -18.08300 | 19.25003 | 1.16703 |
| μ [Debye] | 5.02343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.79221548 | Eh |
| CPCM Dielectric | -0.01595156 | Eh |
| Nuclear Repulsion | 2314.24387392 | Eh |
| MP2 Energy | -1225.98805158 | Eh |
| Dispersion correction | -0.036831312 | Eh |
Report data
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