GENERAL INFO
| Title: | /2c-pph3/2c-pph3-08-c3-boh3 2c-pph3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2084 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.233557 |
| Pd1 | O9 | 2.153656 |
| Pd1 | O7 | 2.157565 |
| Pd1 | C17 | 1.980681 |
| O2 | H3 | 0.971861 |
| O2 | B4 | 1.463826 |
| B4 | O5 | 1.506638 |
| B4 | O6 | 1.442790 |
| B4 | O7 | 1.529615 |
| O5 | H29 | 0.974694 |
| O6 | H30 | 0.971145 |
| O7 | H8 | 0.975208 |
| O9 | H11 | 1.054711 |
| O9 | H10 | 0.976377 |
| H12 | C14 | 1.100519 |
| H13 | C15 | 1.102105 |
| C14 | C17 | 1.428064 |
| C14 | C15 | 1.388740 |
| C15 | C18 | 1.426284 |
| H16 | C19 | 1.101660 |
| C17 | C20 | 1.393539 |
| C18 | C21 | 1.443184 |
| C18 | C19 | 1.425862 |
| C19 | C22 | 1.387522 |
| C20 | C21 | 1.427086 |
| C20 | H24 | 1.102615 |
| C21 | C25 | 1.426403 |
| C22 | H23 | 1.100664 |
| C22 | C26 | 1.421953 |
| C25 | H27 | 1.101380 |
| C25 | C26 | 1.387274 |
| C26 | H28 | 1.100858 |
| P31 | C43 | 1.840825 |
| P31 | C32 | 1.836479 |
| P31 | C54 | 1.839562 |
| C32 | C41 | 1.409938 |
| C32 | C33 | 1.409907 |
| C33 | H34 | 1.103053 |
| C33 | C35 | 1.402401 |
| C35 | C37 | 1.404278 |
| C35 | H36 | 1.100451 |
| C37 | H38 | 1.100649 |
| C37 | C39 | 1.404376 |
| C39 | C41 | 1.403156 |
| C39 | H40 | 1.100631 |
| C41 | H42 | 1.100408 |
| C43 | C44 | 1.409703 |
| C43 | C52 | 1.413548 |
| C44 | H45 | 1.099832 |
| C44 | C46 | 1.403258 |
| C46 | H47 | 1.100666 |
| C46 | C48 | 1.404008 |
| C48 | H51 | 1.100687 |
| C48 | C49 | 1.403779 |
| C49 | H50 | 1.100298 |
| C49 | C52 | 1.403329 |
| C52 | H53 | 1.104538 |
| C54 | C63 | 1.408656 |
| C54 | C55 | 1.412745 |
| C55 | C57 | 1.401011 |
| C55 | H56 | 1.099948 |
| C57 | H58 | 1.100318 |
| C57 | C59 | 1.404427 |
| C59 | C61 | 1.403072 |
| C59 | H60 | 1.100619 |
| C61 | H62 | 1.100562 |
| C61 | C63 | 1.403890 |
| C63 | H64 | 1.099622 |
Solvation input
| CPCM Dielectric | -0.01794430Eh |
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 | -1949.28575069 | Eh |
| Nuclear Repulsion | 4493.94286164 | Eh |
| Electronic Energy | -6443.22861233 | Eh |
| One Electron Energy | -11669.05773646 | Eh |
| Two Electron Energy | 5225.82912413 | Eh |
| Potential Energy | -3812.76107518 | Eh |
| Kinetic Energy | 1863.47532449 | Eh |
| Virial Ratio | 2.04604860 | |
| MP2 Energy | -1952.26277013 | Eh |
| Dispersion correction | -0.064873874 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.72876 | -56.05952 | 0.66924 |
| y | 94.02775 | -91.78770 | 2.24005 |
| z | 2.58187 | -1.98636 | 0.59551 |
| μ [Debye] | 6.13217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.28575069 | Eh |
| CPCM Dielectric | -0.0179443 | Eh |
| Nuclear Repulsion | 4493.94286164 | Eh |
| MP2 Energy | -1952.26277013 | Eh |
| Dispersion correction | -0.064873874 | Eh |
Report data
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