GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-12-ts-rxt-t1/3j-iprjohnphos-12-ts-rxt-t1-orcasp 3j-iprjohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4480 |
| 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 | O2 | 1.979667 |
| Pd1 | O4 | 2.079785 |
| Pd1 | P28 | 2.221918 |
| O2 | H3 | 0.978481 |
| O4 | B7 | 1.591123 |
| O4 | H6 | 0.980306 |
| O5 | B7 | 1.427516 |
| O5 | H26 | 0.973587 |
| B7 | O8 | 1.482161 |
| B7 | C9 | 1.626147 |
| O8 | H27 | 0.973306 |
| C9 | C11 | 1.428953 |
| C9 | C10 | 1.395499 |
| C10 | C14 | 1.426647 |
| C10 | H21 | 1.111885 |
| C11 | H19 | 1.101510 |
| C11 | C12 | 1.387421 |
| C12 | H20 | 1.102590 |
| C12 | C13 | 1.428293 |
| C13 | C18 | 1.425678 |
| C13 | C14 | 1.442280 |
| C14 | C15 | 1.425311 |
| C15 | C16 | 1.388302 |
| C15 | H24 | 1.102031 |
| C16 | H25 | 1.100890 |
| C16 | C17 | 1.421839 |
| C17 | C18 | 1.388522 |
| C17 | H22 | 1.100757 |
| C18 | H23 | 1.101845 |
| P28 | C60 | 1.878814 |
| P28 | C50 | 1.877343 |
| P28 | C29 | 1.850284 |
| C29 | C38 | 1.423906 |
| C29 | C30 | 1.415998 |
| C30 | H31 | 1.098732 |
| C30 | C32 | 1.399443 |
| C32 | C34 | 1.402150 |
| C32 | H33 | 1.100252 |
| C34 | H35 | 1.100433 |
| C34 | C36 | 1.398163 |
| C36 | H37 | 1.100295 |
| C36 | C38 | 1.415725 |
| C38 | C39 | 1.488548 |
| C39 | C48 | 1.410841 |
| C39 | C40 | 1.414535 |
| C40 | C42 | 1.404117 |
| C40 | H41 | 1.101136 |
| C42 | C44 | 1.403373 |
| C42 | H43 | 1.100072 |
| C44 | C46 | 1.401518 |
| C44 | H45 | 1.098272 |
| C46 | C48 | 1.403321 |
| C46 | H47 | 1.100182 |
| C48 | H49 | 1.097097 |
| C50 | C56 | 1.532843 |
| C50 | H51 | 1.112274 |
| C50 | C52 | 1.535082 |
| C52 | H55 | 1.108127 |
| C52 | H54 | 1.109641 |
| C52 | H53 | 1.109849 |
| C56 | H57 | 1.109444 |
| C56 | H58 | 1.107531 |
| C56 | H59 | 1.107645 |
| C60 | C66 | 1.531213 |
| C60 | H61 | 1.111982 |
| C60 | C62 | 1.530550 |
| C62 | H64 | 1.108809 |
| C62 | H65 | 1.110032 |
| C62 | H63 | 1.107286 |
| C66 | H69 | 1.109932 |
| C66 | H67 | 1.106845 |
| C66 | H68 | 1.109292 |
Solvation input
| CPCM Dielectric | -0.01844551Eh |
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 | -1877.68873531 | Eh |
| Nuclear Repulsion | 4552.36004130 | Eh |
| Electronic Energy | -6430.04877660 | Eh |
| One Electron Energy | -11685.54108239 | Eh |
| Two Electron Energy | 5255.49230578 | Eh |
| Potential Energy | -3669.79163184 | Eh |
| Kinetic Energy | 1792.10289653 | Eh |
| Virial Ratio | 2.04775721 | |
| MP2 Energy | -1880.61177217 | Eh |
| Dispersion correction | -0.069792877 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.92629 | 15.78397 | -3.14232 |
| y | 66.34273 | -65.05278 | 1.28994 |
| z | 9.10279 | -7.77286 | 1.32993 |
| μ [Debye] | 9.27211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.68873531 | Eh |
| CPCM Dielectric | -0.01844551 | Eh |
| Nuclear Repulsion | 4552.3600413 | Eh |
| MP2 Energy | -1880.61177217 | Eh |
| Dispersion correction | -0.069792877 | Eh |
Report data
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