GENERAL INFO
| Title: | /9h-pme3/9h-pme3-08-c3-boh3 9h-pme3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/284 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H22BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.158045 |
| Pd1 | P31 | 2.220227 |
| Pd1 | O9 | 2.163023 |
| Pd1 | C17 | 1.979970 |
| O2 | H3 | 0.971729 |
| O2 | B4 | 1.443574 |
| B4 | O7 | 1.530275 |
| B4 | O5 | 1.514327 |
| B4 | O6 | 1.457480 |
| O5 | H29 | 0.974652 |
| O6 | H30 | 0.971862 |
| O7 | H8 | 0.974468 |
| O9 | H10 | 0.976892 |
| O9 | H11 | 1.053810 |
| H12 | C14 | 1.101390 |
| H13 | C15 | 1.102213 |
| C14 | C17 | 1.431356 |
| C14 | C15 | 1.387862 |
| C15 | C18 | 1.426254 |
| H16 | C19 | 1.101626 |
| C17 | C20 | 1.395547 |
| C18 | C19 | 1.425389 |
| C18 | C21 | 1.443022 |
| C19 | C22 | 1.387538 |
| C20 | H24 | 1.103320 |
| C20 | C21 | 1.429159 |
| C21 | C25 | 1.426603 |
| C22 | H23 | 1.100591 |
| C22 | C26 | 1.421504 |
| C25 | C26 | 1.387394 |
| C25 | H27 | 1.101685 |
| C26 | H28 | 1.100825 |
| P31 | C40 | 1.831587 |
| P31 | C32 | 1.833651 |
| P31 | C36 | 1.837088 |
| C32 | H34 | 1.108807 |
| C32 | H33 | 1.107485 |
| C32 | H35 | 1.106524 |
| C36 | H38 | 1.108748 |
| C36 | H39 | 1.107004 |
| C36 | H37 | 1.107338 |
| C40 | H42 | 1.108398 |
| C40 | H41 | 1.105845 |
| C40 | H43 | 1.108823 |
Solvation input
| CPCM Dielectric | -0.01212433Eh |
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 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1375.84245987 | Eh |
| Nuclear Repulsion | 2149.65391091 | Eh |
| Electronic Energy | -3525.49637078 | Eh |
| One Electron Energy | -6218.73273603 | Eh |
| Two Electron Energy | 2693.23636525 | Eh |
| Potential Energy | -2668.41033054 | Eh |
| Kinetic Energy | 1292.56787067 | Eh |
| Virial Ratio | 2.06442570 | |
| MP2 Energy | -1377.79267219 | Eh |
| Dispersion correction | -0.036491045 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.00897 | -65.31537 | 0.69360 |
| y | 8.45351 | -6.91124 | 1.54227 |
| z | 46.81792 | -46.48077 | 0.33715 |
| μ [Debye] | 4.38292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1375.84245987 | Eh |
| CPCM Dielectric | -0.01212433 | Eh |
| Nuclear Repulsion | 2149.65391091 | Eh |
| MP2 Energy | -1377.79267219 | Eh |
| Dispersion correction | -0.036491045 | Eh |
Report data
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