GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-21-t4 3a-iprjohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1503 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.019961 |
| Pd1 | O4 | 2.029414 |
| Pd1 | P24 | 2.254318 |
| O2 | H3 | 0.977578 |
| O4 | H6 | 0.977345 |
| H5 | C7 | 1.099495 |
| C7 | C8 | 1.406391 |
| C7 | C9 | 1.430962 |
| C8 | C12 | 1.435764 |
| C8 | H19 | 1.100449 |
| C9 | C10 | 1.383004 |
| C9 | H17 | 1.100162 |
| C10 | C11 | 1.433748 |
| C10 | H18 | 1.101437 |
| C11 | C12 | 1.440507 |
| C11 | C16 | 1.423271 |
| C12 | C13 | 1.421269 |
| C13 | H22 | 1.099672 |
| C13 | C14 | 1.389210 |
| C14 | C15 | 1.418809 |
| C14 | H23 | 1.100621 |
| C15 | H20 | 1.100486 |
| C15 | C16 | 1.388681 |
| C16 | H21 | 1.101241 |
| P24 | C56 | 1.876465 |
| P24 | C46 | 1.879360 |
| P24 | C25 | 1.852535 |
| C25 | C44 | 1.415130 |
| C25 | C26 | 1.425510 |
| C26 | C27 | 1.488604 |
| C26 | C38 | 1.416044 |
| C27 | C28 | 1.413473 |
| C27 | C36 | 1.412830 |
| C28 | H29 | 1.101075 |
| C28 | C30 | 1.402822 |
| C30 | C32 | 1.403586 |
| C30 | H31 | 1.100404 |
| C32 | H33 | 1.100938 |
| C32 | C34 | 1.402632 |
| C34 | H35 | 1.099847 |
| C34 | C36 | 1.404320 |
| C36 | H37 | 1.096219 |
| C38 | C40 | 1.398002 |
| C38 | H39 | 1.100348 |
| C40 | C42 | 1.402114 |
| C40 | H41 | 1.100515 |
| C42 | C44 | 1.399601 |
| C42 | H43 | 1.100345 |
| C44 | H45 | 1.098826 |
| C46 | H47 | 1.111675 |
| C46 | C48 | 1.530326 |
| C46 | C52 | 1.532372 |
| C48 | H50 | 1.108986 |
| C48 | H49 | 1.107874 |
| C48 | H51 | 1.110238 |
| C52 | H53 | 1.109886 |
| C52 | H54 | 1.110308 |
| C52 | H55 | 1.106146 |
| C56 | H57 | 1.111885 |
| C56 | C62 | 1.532968 |
| C56 | C58 | 1.534157 |
| C58 | H59 | 1.108607 |
| C58 | H61 | 1.109680 |
| C58 | H60 | 1.109137 |
| C62 | H65 | 1.108020 |
| C62 | H63 | 1.109930 |
| C62 | H64 | 1.113310 |
Solvation input
| CPCM Dielectric | -0.01639879Eh |
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 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1702.05378773 | Eh |
| Nuclear Repulsion | 3937.78059620 | Eh |
| Electronic Energy | -5639.83438393 | Eh |
| One Electron Energy | -10217.38425726 | Eh |
| Two Electron Energy | 4577.54987333 | Eh |
| Potential Energy | -3318.89678234 | Eh |
| Kinetic Energy | 1616.84299461 | Eh |
| Virial Ratio | 2.05270196 | |
| MP2 Energy | -1704.72544964 | Eh |
| Dispersion correction | -0.064911852 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.23094 | -36.57859 | 0.65234 |
| y | 10.45395 | -10.75938 | -0.30543 |
| z | -36.57143 | 36.14022 | -0.43122 |
| μ [Debye] | 2.13388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.05378773 | Eh |
| CPCM Dielectric | -0.01639879 | Eh |
| Nuclear Repulsion | 3937.7805962 | Eh |
| MP2 Energy | -1704.72544964 | Eh |
| Dispersion correction | -0.064911852 | Eh |
Report data
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