GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-04-ts-c1-c2/3j-iprjohnphos-04-ts-c1-c2-orcasp 3j-iprjohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4496 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.240366 |
| Pd1 | O2 | 2.011103 |
| Pd1 | O4 | 2.137396 |
| Pd1 | C9 | 2.174005 |
| O2 | H3 | 0.978922 |
| O4 | H6 | 0.977837 |
| O4 | B7 | 1.498855 |
| O5 | B7 | 1.416382 |
| O5 | H26 | 0.971573 |
| B7 | C9 | 1.894851 |
| B7 | O8 | 1.426069 |
| O8 | H27 | 0.973209 |
| C9 | C11 | 1.435110 |
| C9 | C10 | 1.406532 |
| C10 | C14 | 1.423157 |
| C10 | H21 | 1.104049 |
| C11 | H19 | 1.100966 |
| C11 | C12 | 1.382526 |
| C12 | C13 | 1.428448 |
| C12 | H20 | 1.101662 |
| C13 | C14 | 1.445125 |
| C13 | C18 | 1.424357 |
| C14 | C15 | 1.427203 |
| C15 | H24 | 1.101565 |
| C15 | C16 | 1.387039 |
| C16 | C17 | 1.421944 |
| C16 | H25 | 1.100527 |
| C17 | C18 | 1.388691 |
| C17 | H22 | 1.100720 |
| C18 | H23 | 1.101493 |
| P28 | C60 | 1.881339 |
| P28 | C29 | 1.855036 |
| P28 | C50 | 1.878652 |
| C29 | C30 | 1.425072 |
| C29 | C48 | 1.411069 |
| C30 | C42 | 1.410542 |
| C30 | C31 | 1.493726 |
| C31 | C40 | 1.411054 |
| C31 | C32 | 1.411705 |
| C32 | H39 | 1.100827 |
| C32 | C33 | 1.402804 |
| C33 | C35 | 1.405231 |
| C33 | H34 | 1.100636 |
| C35 | H36 | 1.100644 |
| C35 | C37 | 1.403596 |
| C37 | H38 | 1.100390 |
| C37 | C40 | 1.404958 |
| C40 | H41 | 1.101781 |
| C42 | H43 | 1.100621 |
| C42 | C44 | 1.401144 |
| C44 | H47 | 1.100454 |
| C44 | C45 | 1.400885 |
| C45 | C48 | 1.401511 |
| C45 | H46 | 1.100462 |
| C48 | H49 | 1.096964 |
| C50 | H51 | 1.112487 |
| C50 | C52 | 1.534343 |
| C50 | C56 | 1.536789 |
| C52 | H53 | 1.110041 |
| C52 | H55 | 1.107732 |
| C52 | H54 | 1.106536 |
| C56 | H59 | 1.109554 |
| C56 | H57 | 1.106470 |
| C56 | H58 | 1.107126 |
| C60 | H61 | 1.109649 |
| C60 | C66 | 1.532461 |
| C60 | C62 | 1.533285 |
| C62 | H65 | 1.108334 |
| C62 | H63 | 1.110143 |
| C62 | H64 | 1.108169 |
| C66 | H67 | 1.106979 |
| C66 | H68 | 1.109993 |
| C66 | H69 | 1.106680 |
Solvation input
| CPCM Dielectric | -0.01795064Eh |
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 | -1877.68124838 | Eh |
| Nuclear Repulsion | 4612.47540831 | Eh |
| Electronic Energy | -6490.15665668 | Eh |
| One Electron Energy | -11805.54645179 | Eh |
| Two Electron Energy | 5315.38979511 | Eh |
| Potential Energy | -3669.72528696 | Eh |
| Kinetic Energy | 1792.04403859 | Eh |
| Virial Ratio | 2.04778745 | |
| MP2 Energy | -1880.61308692 | Eh |
| Dispersion correction | -0.070701409 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.97797 | 33.85481 | -1.12315 |
| y | -105.90266 | 103.05794 | -2.84471 |
| z | 44.06175 | -43.59594 | 0.46581 |
| μ [Debye] | 7.86351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.68124838 | Eh |
| CPCM Dielectric | -0.01795064 | Eh |
| Nuclear Repulsion | 4612.47540831 | Eh |
| MP2 Energy | -1880.61308692 | Eh |
| Dispersion correction | -0.070701409 | Eh |
Report data
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