GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-18-t3-boh3 9d-mejohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/494 |
| 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 | O4 | 2.184900 |
| Pd1 | O2 | 2.018384 |
| Pd1 | C12 | 2.012646 |
| Pd1 | P31 | 2.383087 |
| O2 | H3 | 0.977501 |
| O4 | H6 | 0.985099 |
| O4 | H5 | 0.988341 |
| O7 | H8 | 1.036683 |
| O7 | B9 | 1.352676 |
| B9 | O11 | 1.387577 |
| B9 | O10 | 1.395097 |
| O10 | H29 | 0.973539 |
| O11 | H30 | 0.973396 |
| C12 | C14 | 1.432260 |
| C12 | C13 | 1.395767 |
| C13 | H24 | 1.103909 |
| C13 | C17 | 1.430218 |
| C14 | C15 | 1.388020 |
| C14 | H22 | 1.101454 |
| C15 | H23 | 1.102509 |
| C15 | C16 | 1.426917 |
| C16 | C21 | 1.425463 |
| C16 | C17 | 1.442407 |
| C17 | C18 | 1.425822 |
| C18 | C19 | 1.387670 |
| C18 | H27 | 1.102148 |
| C19 | H28 | 1.100906 |
| C19 | C20 | 1.421327 |
| C20 | H25 | 1.100640 |
| C20 | C21 | 1.387787 |
| C21 | H26 | 1.101610 |
| P31 | C32 | 1.860422 |
| P31 | C57 | 1.840600 |
| P31 | C53 | 1.845416 |
| C32 | C51 | 1.411578 |
| C32 | C33 | 1.423236 |
| C33 | C34 | 1.487545 |
| C33 | C45 | 1.415120 |
| C34 | C35 | 1.416707 |
| C34 | C43 | 1.413569 |
| C35 | H36 | 1.101408 |
| C35 | C37 | 1.406244 |
| C37 | C39 | 1.405106 |
| C37 | H38 | 1.100760 |
| C39 | H40 | 1.100183 |
| C39 | C41 | 1.403316 |
| C41 | C43 | 1.403678 |
| C41 | H42 | 1.099552 |
| C43 | H44 | 1.099025 |
| C45 | C47 | 1.398781 |
| C45 | H46 | 1.100619 |
| C47 | H48 | 1.100487 |
| C47 | C49 | 1.402982 |
| C49 | H50 | 1.100493 |
| C49 | C51 | 1.400272 |
| C51 | H52 | 1.100859 |
| C53 | H55 | 1.108083 |
| C53 | H54 | 1.107253 |
| C53 | H56 | 1.108943 |
| C57 | H58 | 1.106593 |
| C57 | H60 | 1.108013 |
| C57 | H59 | 1.108763 |
Solvation input
| CPCM Dielectric | -0.01840971Eh |
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 | -1797.28977694 | Eh |
| Nuclear Repulsion | 3737.33931376 | Eh |
| Electronic Energy | -5534.62909070 | Eh |
| One Electron Energy | -9953.40986853 | Eh |
| Two Electron Energy | 4418.78077782 | Eh |
| Potential Energy | -3509.43122026 | Eh |
| Kinetic Energy | 1712.14144332 | Eh |
| Virial Ratio | 2.04973207 | |
| MP2 Energy | -1799.9998222 | Eh |
| Dispersion correction | -0.056224669 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.89689 | -2.98201 | 1.91488 |
| y | 28.60622 | -26.52871 | 2.07751 |
| z | 5.29911 | -4.17628 | 1.12283 |
| μ [Debye] | 7.72788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.28977694 | Eh |
| CPCM Dielectric | -0.01840971 | Eh |
| Nuclear Repulsion | 3737.33931376 | Eh |
| MP2 Energy | -1799.9998222 | Eh |
| Dispersion correction | -0.056224669 | Eh |
Report data
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