GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-08-c3-boh3/9d-mejohnphos-08-c3-boh3-orcasp 9d-mejohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3036 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.188639 |
| Pd1 | O9 | 2.161879 |
| Pd1 | P31 | 2.229165 |
| Pd1 | C17 | 1.986012 |
| O2 | B4 | 1.466213 |
| O2 | H3 | 0.971641 |
| B4 | O6 | 1.503791 |
| B4 | O5 | 1.433785 |
| B4 | O7 | 1.541437 |
| O5 | H29 | 0.971406 |
| O6 | H30 | 0.974750 |
| O7 | H8 | 0.977780 |
| O9 | H11 | 1.015019 |
| O9 | H10 | 1.009303 |
| H12 | C14 | 1.101454 |
| H13 | C15 | 1.102122 |
| C14 | C17 | 1.429828 |
| C14 | C15 | 1.388189 |
| C15 | C18 | 1.426484 |
| H16 | C19 | 1.101683 |
| C17 | C20 | 1.391263 |
| C18 | C19 | 1.425380 |
| C18 | C21 | 1.442546 |
| C19 | C22 | 1.387862 |
| C20 | C21 | 1.427331 |
| C20 | H24 | 1.101589 |
| C21 | C25 | 1.426400 |
| C22 | H23 | 1.100677 |
| C22 | C26 | 1.421633 |
| C25 | C26 | 1.387607 |
| C25 | H27 | 1.101589 |
| C26 | H28 | 1.100925 |
| P31 | C57 | 1.840928 |
| P31 | C53 | 1.837680 |
| P31 | C32 | 1.845719 |
| C32 | C51 | 1.410660 |
| C32 | C33 | 1.423627 |
| C33 | C40 | 1.492887 |
| C33 | C34 | 1.410684 |
| C34 | H35 | 1.100686 |
| C34 | C36 | 1.401426 |
| C36 | C38 | 1.401532 |
| C36 | H37 | 1.100404 |
| C38 | C51 | 1.401268 |
| C38 | H39 | 1.099991 |
| C40 | C41 | 1.410941 |
| C40 | C49 | 1.412009 |
| C41 | C42 | 1.405871 |
| C41 | H48 | 1.101764 |
| C42 | C43 | 1.405108 |
| C42 | H47 | 1.101524 |
| C43 | C45 | 1.405191 |
| C43 | H44 | 1.100868 |
| C45 | H46 | 1.100630 |
| C45 | C49 | 1.403027 |
| C49 | H50 | 1.101023 |
| C51 | H52 | 1.098091 |
| C53 | H54 | 1.107415 |
| C53 | H56 | 1.106198 |
| C53 | H55 | 1.107849 |
| C57 | H58 | 1.106704 |
| C57 | H60 | 1.107710 |
| C57 | H59 | 1.104756 |
Solvation input
| CPCM Dielectric | -0.01847937Eh |
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 | -1797.31621106 | Eh |
| Nuclear Repulsion | 3870.81803208 | Eh |
| Electronic Energy | -5668.13424314 | Eh |
| One Electron Energy | -10219.83567327 | Eh |
| Two Electron Energy | 4551.70143014 | Eh |
| Potential Energy | -3509.50146359 | Eh |
| Kinetic Energy | 1712.18525253 | Eh |
| Virial Ratio | 2.04972065 | |
| MP2 Energy | -1800.03571884 | Eh |
| Dispersion correction | -0.059074102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.58462 | -38.35404 | 0.23058 |
| y | -87.54055 | 84.43303 | -3.10752 |
| z | 19.25698 | -20.47142 | -1.21444 |
| μ [Debye] | 8.50068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.31621106 | Eh |
| CPCM Dielectric | -0.01847937 | Eh |
| Nuclear Repulsion | 3870.81803208 | Eh |
| MP2 Energy | -1800.03571884 | Eh |
| Dispersion correction | -0.059074102 | Eh |
Report data
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