GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-39-t2-lig 9d-mejohnphos-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/487 |
| 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 | O2 | 2.008036 |
| Pd1 | P28 | 2.386743 |
| Pd1 | O4 | 2.187931 |
| Pd1 | C9 | 2.018931 |
| O2 | H3 | 0.978246 |
| O4 | H6 | 1.031811 |
| O4 | B7 | 1.386295 |
| O5 | B7 | 1.364725 |
| O5 | H26 | 0.980376 |
| B7 | O8 | 1.378562 |
| O8 | H27 | 0.973520 |
| C9 | C11 | 1.432373 |
| C9 | C10 | 1.392998 |
| C10 | H21 | 1.102084 |
| C10 | C14 | 1.428903 |
| C11 | C12 | 1.387918 |
| C11 | H19 | 1.101982 |
| C12 | C13 | 1.426887 |
| C12 | H20 | 1.102635 |
| C13 | C14 | 1.442858 |
| C13 | C18 | 1.425575 |
| C14 | C15 | 1.426594 |
| C15 | H24 | 1.101831 |
| C15 | C16 | 1.387678 |
| C16 | H25 | 1.100923 |
| C16 | C17 | 1.421711 |
| C17 | H22 | 1.100727 |
| C17 | C18 | 1.388037 |
| C18 | H23 | 1.101859 |
| P28 | C29 | 1.864982 |
| P28 | C51 | 1.841449 |
| P28 | C50 | 1.850670 |
| C29 | C30 | 1.423773 |
| C29 | C48 | 1.412999 |
| C30 | C37 | 1.488223 |
| C30 | C31 | 1.416552 |
| C31 | H32 | 1.100416 |
| C31 | C33 | 1.397972 |
| C33 | C35 | 1.402834 |
| C33 | H34 | 1.100585 |
| C35 | C48 | 1.399403 |
| C35 | H36 | 1.100498 |
| C37 | C38 | 1.412166 |
| C37 | C46 | 1.415676 |
| C38 | C40 | 1.404388 |
| C38 | H39 | 1.098896 |
| C40 | H41 | 1.099557 |
| C40 | C42 | 1.401708 |
| C42 | H43 | 1.100234 |
| C42 | C44 | 1.405238 |
| C44 | C46 | 1.404120 |
| C44 | H45 | 1.100310 |
| C46 | H47 | 1.100869 |
| C48 | H49 | 1.101305 |
| C50 | H87 | 1.107988 |
| C50 | H86 | 1.106727 |
| C50 | H85 | 1.107315 |
| C51 | H82 | 1.106795 |
| C51 | H84 | 1.107468 |
| C51 | H83 | 1.107069 |
| P52 | C53 | 1.850977 |
| P52 | C75 | 1.849461 |
| P52 | C74 | 1.848927 |
| C53 | C54 | 1.427371 |
| C53 | C72 | 1.412441 |
| C54 | C55 | 1.412810 |
| C54 | C61 | 1.491085 |
| C55 | H56 | 1.100786 |
| C55 | C57 | 1.400479 |
| C57 | H58 | 1.100481 |
| C57 | C59 | 1.401195 |
| C59 | C72 | 1.401889 |
| C59 | H60 | 1.100629 |
| C61 | C62 | 1.413546 |
| C61 | C70 | 1.411390 |
| C62 | C64 | 1.402482 |
| C62 | H63 | 1.100971 |
| C64 | H65 | 1.101019 |
| C64 | C66 | 1.404777 |
| C66 | H67 | 1.100980 |
| C66 | C68 | 1.404548 |
| C68 | C70 | 1.403427 |
| C68 | H69 | 1.107147 |
| C70 | H71 | 1.102311 |
| C72 | H73 | 1.099046 |
| C74 | H78 | 1.108353 |
| C74 | H77 | 1.106066 |
| C74 | H76 | 1.108668 |
| C75 | H80 | 1.107451 |
| C75 | H79 | 1.108040 |
| C75 | H81 | 1.104302 |
Solvation input
| CPCM Dielectric | -0.02045112Eh |
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 | -2602.89023181 | Eh |
| Nuclear Repulsion | 6767.38360428 | Eh |
| Electronic Energy | -9370.27383609 | Eh |
| One Electron Energy | -17098.86325841 | Eh |
| Two Electron Energy | 7728.58942232 | Eh |
| Potential Energy | -5118.05735345 | Eh |
| Kinetic Energy | 2515.16712165 | Eh |
| Virial Ratio | 2.03487765 | |
| MP2 Energy | -2606.58152288 | Eh |
| Dispersion correction | -0.088565539 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.54879 | -59.25730 | -0.70851 |
| y | 35.17932 | -33.87714 | 1.30218 |
| z | -43.12582 | 41.11716 | -2.00866 |
| μ [Debye] | 6.34552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2602.89023181 | Eh |
| CPCM Dielectric | -0.02045112 | Eh |
| Nuclear Repulsion | 6767.38360428 | Eh |
| MP2 Energy | -2606.58152288 | Eh |
| Dispersion correction | -0.088565539 | Eh |
Report data
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