GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-33-ts-rxt-ya/3j-iprjohnphos-33-ts-rxt-ya-orcasp 3j-iprjohnphos-33-ts-rxt-ya-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4452 |
| 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 | 2.220204 |
| Pd1 | O4 | 2.139520 |
| Pd1 | O2 | 2.014462 |
| O2 | H3 | 0.983703 |
| O4 | H6 | 0.978303 |
| O4 | B7 | 1.577743 |
| O5 | H26 | 0.970500 |
| O5 | B7 | 1.443186 |
| B7 | C9 | 1.623517 |
| B7 | O8 | 1.485766 |
| O8 | H27 | 0.974713 |
| C9 | C10 | 1.394013 |
| C9 | C11 | 1.433275 |
| C10 | H21 | 1.102025 |
| C10 | C14 | 1.424758 |
| C11 | H19 | 1.102261 |
| C11 | C12 | 1.389038 |
| C12 | C13 | 1.425800 |
| C12 | H20 | 1.102281 |
| C13 | C14 | 1.443465 |
| C13 | C18 | 1.426057 |
| C14 | C15 | 1.426967 |
| C15 | H24 | 1.101915 |
| C15 | C16 | 1.387382 |
| C16 | C17 | 1.422397 |
| C16 | H25 | 1.101006 |
| C17 | H22 | 1.100856 |
| C17 | C18 | 1.387419 |
| C18 | H23 | 1.101789 |
| P28 | C37 | 1.840573 |
| P28 | C33 | 1.861119 |
| P28 | C29 | 1.868667 |
| C29 | C32 | 1.532797 |
| C29 | C30 | 1.535097 |
| C29 | H31 | 1.113964 |
| C30 | H64 | 1.109286 |
| C30 | H66 | 1.109232 |
| C30 | H65 | 1.108520 |
| C32 | H68 | 1.107730 |
| C32 | H69 | 1.105855 |
| C32 | H67 | 1.109002 |
| C33 | C34 | 1.532282 |
| C33 | C36 | 1.530770 |
| C33 | H35 | 1.112487 |
| C34 | H59 | 1.109330 |
| C34 | H60 | 1.110827 |
| C34 | H58 | 1.107440 |
| C36 | H62 | 1.108154 |
| C36 | H61 | 1.109835 |
| C36 | H63 | 1.108774 |
| C37 | C38 | 1.411674 |
| C37 | C46 | 1.421529 |
| C38 | C39 | 1.400842 |
| C38 | H45 | 1.099163 |
| C39 | H40 | 1.100250 |
| C39 | C41 | 1.402641 |
| C41 | H42 | 1.100436 |
| C41 | C43 | 1.399903 |
| C43 | C46 | 1.414313 |
| C43 | H44 | 1.100349 |
| C46 | C47 | 1.492034 |
| C47 | C48 | 1.418797 |
| C47 | C54 | 1.427618 |
| C48 | H55 | 1.100371 |
| C48 | C49 | 1.397474 |
| C49 | H50 | 1.100313 |
| C49 | C51 | 1.411705 |
| C51 | H56 | 1.100362 |
| C51 | C52 | 1.397168 |
| C52 | H53 | 1.100237 |
| C52 | C54 | 1.418956 |
| C54 | H57 | 1.099356 |
Solvation input
| CPCM Dielectric | -0.02071211Eh |
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 | -1877.68349870 | Eh |
| Nuclear Repulsion | 4539.29840868 | Eh |
| Electronic Energy | -6416.98190739 | Eh |
| One Electron Energy | -11660.43828788 | Eh |
| Two Electron Energy | 5243.45638050 | Eh |
| Potential Energy | -3669.77041589 | Eh |
| Kinetic Energy | 1792.08691719 | Eh |
| Virial Ratio | 2.04776363 | |
| MP2 Energy | -1880.61133432 | Eh |
| Dispersion correction | -0.069271528 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.00322 | 31.79420 | 3.79098 |
| y | -64.41989 | 62.81031 | -1.60958 |
| z | 52.17536 | -51.74775 | 0.42761 |
| μ [Debye] | 10.52475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.6834987 | Eh |
| CPCM Dielectric | -0.02071211 | Eh |
| Nuclear Repulsion | 4539.29840868 | Eh |
| MP2 Energy | -1880.61133432 | Eh |
| Dispersion correction | -0.069271528 | Eh |
Report data
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