GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1 9d-mejohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/526 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.025373 |
| Pd1 | O2 | 2.142415 |
| Pd1 | P28 | 2.203267 |
| O2 | H4 | 0.976445 |
| O2 | B5 | 1.576422 |
| O3 | H27 | 0.971810 |
| O3 | B5 | 1.433507 |
| B5 | C9 | 1.646854 |
| B5 | O6 | 1.471600 |
| O6 | H26 | 0.975534 |
| O7 | H8 | 0.980300 |
| C9 | C11 | 1.436641 |
| C9 | C10 | 1.406907 |
| C10 | H21 | 1.102495 |
| C10 | C14 | 1.427677 |
| C11 | C12 | 1.385367 |
| C11 | H19 | 1.100661 |
| C12 | C13 | 1.429003 |
| C12 | H20 | 1.102459 |
| C13 | C14 | 1.443611 |
| C13 | C18 | 1.424988 |
| C14 | C15 | 1.426422 |
| C15 | H24 | 1.101385 |
| C15 | C16 | 1.387865 |
| C16 | H25 | 1.100615 |
| C16 | C17 | 1.421541 |
| C17 | H22 | 1.100810 |
| C17 | C18 | 1.388677 |
| C18 | H23 | 1.101695 |
| P28 | C54 | 1.840178 |
| P28 | C29 | 1.849403 |
| P28 | C50 | 1.831457 |
| C29 | C48 | 1.411738 |
| C29 | C30 | 1.421325 |
| C30 | C42 | 1.413037 |
| C30 | C31 | 1.487782 |
| C31 | C32 | 1.413400 |
| C31 | C40 | 1.410165 |
| C32 | C33 | 1.402980 |
| C32 | H39 | 1.101322 |
| C33 | H34 | 1.100563 |
| C33 | C35 | 1.404720 |
| C35 | C37 | 1.402958 |
| C35 | H36 | 1.100696 |
| C37 | C40 | 1.402177 |
| C37 | H38 | 1.099658 |
| C40 | H41 | 1.099686 |
| C42 | H43 | 1.100508 |
| C42 | C44 | 1.399642 |
| C44 | H45 | 1.100388 |
| C44 | C46 | 1.401601 |
| C46 | H47 | 1.100267 |
| C46 | C48 | 1.400671 |
| C48 | H49 | 1.100077 |
| C50 | H53 | 1.107489 |
| C50 | H51 | 1.106746 |
| C50 | H52 | 1.106249 |
| C54 | H55 | 1.108307 |
| C54 | H57 | 1.106583 |
| C54 | H56 | 1.107945 |
Solvation input
| CPCM Dielectric | -0.01989362Eh |
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 | -1720.97940280 | Eh |
| Nuclear Repulsion | 3661.44328880 | Eh |
| Electronic Energy | -5382.42269160 | Eh |
| One Electron Energy | -9696.59118136 | Eh |
| Two Electron Energy | 4314.16848976 | Eh |
| Potential Energy | -3357.10044579 | Eh |
| Kinetic Energy | 1636.12104298 | Eh |
| Virial Ratio | 2.05186558 | |
| MP2 Energy | -1723.57599581 | Eh |
| Dispersion correction | -0.057843156 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.26708 | -30.53432 | 1.73276 |
| y | 16.79908 | -14.84723 | 1.95185 |
| z | -54.12867 | 52.73454 | -1.39414 |
| μ [Debye] | 7.52123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1720.9794028 | Eh |
| CPCM Dielectric | -0.01989362 | Eh |
| Nuclear Repulsion | 3661.4432888 | Eh |
| MP2 Energy | -1723.57599581 | Eh |
| Dispersion correction | -0.057843156 | Eh |
Report data
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