GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-22-c5/3m-cyjohnphos-22-c5-orcasp 3m-cyjohnphos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4272 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 1.980561 |
| Pd1 | O2 | 2.094462 |
| Pd1 | P31 | 2.246621 |
| Pd1 | O27 | 2.274630 |
| O2 | B4 | 1.344950 |
| H3 | O27 | 1.010320 |
| B4 | O5 | 1.393524 |
| B4 | O6 | 1.406819 |
| O5 | H29 | 0.973333 |
| O6 | H30 | 0.974665 |
| O7 | H9 | 0.988104 |
| O7 | H8 | 0.976350 |
| C10 | C11 | 1.394440 |
| C10 | C12 | 1.429854 |
| C11 | C15 | 1.427548 |
| C11 | H22 | 1.101189 |
| C12 | C13 | 1.390447 |
| C12 | H20 | 1.099533 |
| C13 | H21 | 1.102305 |
| C13 | C14 | 1.424768 |
| C14 | C15 | 1.443042 |
| C14 | C19 | 1.425334 |
| C15 | C16 | 1.427081 |
| C16 | H25 | 1.101385 |
| C16 | C17 | 1.387006 |
| C17 | H26 | 1.100852 |
| C17 | C18 | 1.422015 |
| C18 | C19 | 1.387304 |
| C18 | H23 | 1.100625 |
| C19 | H24 | 1.101637 |
| O27 | H28 | 0.983269 |
| P31 | C32 | 1.853079 |
| P31 | C70 | 1.872536 |
| P31 | C53 | 1.870507 |
| C32 | C33 | 1.412320 |
| C32 | C41 | 1.424372 |
| C33 | C35 | 1.401567 |
| C33 | H34 | 1.097411 |
| C35 | H36 | 1.100346 |
| C35 | C37 | 1.400838 |
| C37 | H40 | 1.100345 |
| C37 | C38 | 1.401200 |
| C38 | C41 | 1.409723 |
| C38 | H39 | 1.100395 |
| C41 | C42 | 1.496244 |
| C42 | C51 | 1.412624 |
| C42 | C43 | 1.410360 |
| C43 | C45 | 1.404562 |
| C43 | H44 | 1.100847 |
| C45 | H46 | 1.100579 |
| C45 | C47 | 1.407566 |
| C47 | C48 | 1.405940 |
| C47 | H50 | 1.101029 |
| C48 | H49 | 1.100242 |
| C48 | C51 | 1.406119 |
| C51 | H52 | 1.106272 |
| C53 | H66 | 1.114777 |
| C53 | C54 | 1.540933 |
| C53 | C67 | 1.543039 |
| C54 | H64 | 1.108177 |
| C54 | C55 | 1.536810 |
| C54 | H65 | 1.111047 |
| C55 | H56 | 1.110338 |
| C55 | H57 | 1.113629 |
| C55 | C58 | 1.533826 |
| C58 | H59 | 1.110161 |
| C58 | H60 | 1.113562 |
| C58 | C61 | 1.533877 |
| C61 | H63 | 1.109922 |
| C61 | C67 | 1.534377 |
| C61 | H62 | 1.113134 |
| C67 | H69 | 1.107128 |
| C67 | H68 | 1.110848 |
| C70 | C84 | 1.537581 |
| C70 | C71 | 1.539176 |
| C70 | H83 | 1.111076 |
| C71 | H81 | 1.108389 |
| C71 | C72 | 1.534932 |
| C71 | H82 | 1.111834 |
| C72 | H73 | 1.110094 |
| C72 | C75 | 1.534059 |
| C72 | H74 | 1.112639 |
| C75 | C78 | 1.534384 |
| C75 | H76 | 1.110222 |
| C75 | H77 | 1.113754 |
| C78 | C84 | 1.536923 |
| C78 | H80 | 1.110295 |
| C78 | H79 | 1.113589 |
| C84 | H86 | 1.109313 |
| C84 | H85 | 1.109916 |
Solvation input
| CPCM Dielectric | -0.01721225Eh |
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 | -2186.72101125 | Eh |
| Nuclear Repulsion | 6061.23108154 | Eh |
| Electronic Energy | -8247.95209279 | Eh |
| One Electron Energy | -15116.56989861 | Eh |
| Two Electron Energy | 6868.61780582 | Eh |
| Potential Energy | -4286.60604867 | Eh |
| Kinetic Energy | 2099.88503741 | Eh |
| Virial Ratio | 2.04135273 | |
| MP2 Energy | -2190.22439779 | Eh |
| Dispersion correction | -0.083430064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.91138 | -8.58562 | -0.67424 |
| y | 98.85835 | -95.85203 | 3.00632 |
| z | -28.75435 | 29.66847 | 0.91413 |
| μ [Debye] | 8.16871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.72101125 | Eh |
| CPCM Dielectric | -0.01721225 | Eh |
| Nuclear Repulsion | 6061.23108154 | Eh |
| MP2 Energy | -2190.22439779 | Eh |
| Dispersion correction | -0.083430064 | Eh |
Report data
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