GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-40-ts-t2-p1/9d-mejohnphos-40-ts-t2-p1-orcasp 9d-mejohnphos-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3006 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.354901 |
| Pd1 | O2 | 2.006679 |
| Pd1 | C9 | 2.019787 |
| O2 | H3 | 0.978376 |
| O4 | H6 | 1.004322 |
| O4 | B7 | 1.378334 |
| O5 | B7 | 1.373073 |
| O5 | H26 | 0.978966 |
| B7 | O8 | 1.379194 |
| O8 | H27 | 0.973683 |
| C9 | C11 | 1.431079 |
| C9 | C10 | 1.393414 |
| C10 | H21 | 1.103374 |
| C10 | C14 | 1.428784 |
| C11 | H19 | 1.100863 |
| C11 | C12 | 1.388069 |
| C12 | C13 | 1.426310 |
| C12 | H20 | 1.102609 |
| C13 | C18 | 1.425337 |
| C13 | C14 | 1.443323 |
| C14 | C15 | 1.426892 |
| C15 | C16 | 1.387582 |
| C15 | H24 | 1.101720 |
| C16 | H25 | 1.101003 |
| C16 | C17 | 1.421703 |
| C17 | C18 | 1.387896 |
| C17 | H22 | 1.100784 |
| C18 | H23 | 1.101879 |
| P28 | C50 | 1.847050 |
| P28 | C29 | 1.856503 |
| P28 | C51 | 1.841811 |
| C29 | C30 | 1.425460 |
| C29 | C48 | 1.410371 |
| C30 | C31 | 1.412928 |
| C30 | C37 | 1.491872 |
| C31 | C33 | 1.403561 |
| C31 | H32 | 1.100764 |
| C33 | C35 | 1.401563 |
| C33 | H34 | 1.100378 |
| C35 | C48 | 1.402815 |
| C35 | H36 | 1.100455 |
| C37 | C38 | 1.409155 |
| C37 | C46 | 1.413352 |
| C38 | C40 | 1.401898 |
| C38 | H39 | 1.099838 |
| C40 | H41 | 1.100387 |
| C40 | C42 | 1.403416 |
| C42 | C44 | 1.403483 |
| C42 | H43 | 1.100502 |
| C44 | H45 | 1.099823 |
| C44 | C46 | 1.401309 |
| C46 | H47 | 1.099838 |
| C48 | H49 | 1.099144 |
| C50 | H86 | 1.107636 |
| C50 | H87 | 1.108764 |
| C50 | H85 | 1.107024 |
| C51 | H83 | 1.107879 |
| C51 | H82 | 1.107172 |
| C51 | H84 | 1.105177 |
| P52 | C74 | 1.850913 |
| P52 | C75 | 1.841673 |
| P52 | C53 | 1.861605 |
| C53 | C72 | 1.419372 |
| C53 | C54 | 1.421526 |
| C54 | C61 | 1.493023 |
| C54 | C55 | 1.414841 |
| C55 | C57 | 1.398773 |
| C55 | H56 | 1.101119 |
| C57 | H58 | 1.100479 |
| C57 | C59 | 1.404367 |
| C59 | H60 | 1.100618 |
| C59 | C72 | 1.398106 |
| C61 | C70 | 1.410471 |
| C61 | C62 | 1.410341 |
| C62 | H63 | 1.100931 |
| C62 | C64 | 1.402522 |
| C64 | H65 | 1.100732 |
| C64 | C66 | 1.404111 |
| C66 | H67 | 1.100455 |
| C66 | C68 | 1.403686 |
| C68 | H69 | 1.100820 |
| C68 | C70 | 1.403531 |
| C70 | H71 | 1.100870 |
| C72 | H73 | 1.103578 |
| C74 | H77 | 1.107365 |
| C74 | H78 | 1.108091 |
| C74 | H76 | 1.106229 |
| C75 | H80 | 1.105246 |
| C75 | H81 | 1.107542 |
| C75 | H79 | 1.105222 |
Solvation input
| CPCM Dielectric | -0.02206645Eh |
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 | -2602.86644348 | Eh |
| Nuclear Repulsion | 6797.18600780 | Eh |
| Electronic Energy | -9400.05245128 | Eh |
| One Electron Energy | -17158.38471596 | Eh |
| Two Electron Energy | 7758.33226468 | Eh |
| Potential Energy | -5118.12749837 | Eh |
| Kinetic Energy | 2515.26105489 | Eh |
| Virial Ratio | 2.03482954 | |
| MP2 Energy | -2606.5607728 | Eh |
| Dispersion correction | -0.090351280 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.85441 | -55.37677 | -0.52236 |
| y | 38.56060 | -36.28007 | 2.28053 |
| z | -31.45341 | 29.93658 | -1.51684 |
| μ [Debye] | 7.08723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2602.86644348 | Eh |
| CPCM Dielectric | -0.02206645 | Eh |
| Nuclear Repulsion | 6797.1860078 | Eh |
| MP2 Energy | -2606.5607728 | Eh |
| Dispersion correction | -0.090351280 | Eh |
Report data
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