GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-12-ts-rxt-t1/3k-phjohnphos-12-ts-rxt-t1-orcasp 3k-phjohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4400 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.213677 |
| Pd1 | O2 | 1.985875 |
| Pd1 | O4 | 2.081134 |
| O2 | H3 | 0.978937 |
| O4 | B7 | 1.598492 |
| O4 | H6 | 0.978544 |
| O5 | H26 | 0.973796 |
| O5 | B7 | 1.426740 |
| B7 | C9 | 1.625226 |
| B7 | O8 | 1.476266 |
| O8 | H27 | 0.973122 |
| C9 | C11 | 1.428805 |
| C9 | C10 | 1.396539 |
| C10 | C14 | 1.426384 |
| C10 | H21 | 1.109672 |
| C11 | C12 | 1.387703 |
| C11 | H19 | 1.101613 |
| C12 | H20 | 1.102656 |
| C12 | C13 | 1.428101 |
| C13 | C14 | 1.441711 |
| C13 | C18 | 1.425648 |
| C14 | C15 | 1.424783 |
| C15 | H24 | 1.101560 |
| C15 | C16 | 1.388406 |
| C16 | H25 | 1.100915 |
| C16 | C17 | 1.422373 |
| C17 | H22 | 1.100824 |
| C17 | C18 | 1.389089 |
| C18 | H23 | 1.101759 |
| P28 | C50 | 1.834665 |
| P28 | C61 | 1.839038 |
| P28 | C29 | 1.844557 |
| C29 | C30 | 1.411374 |
| C29 | C38 | 1.425466 |
| C30 | C32 | 1.401137 |
| C30 | H31 | 1.099885 |
| C32 | H33 | 1.100249 |
| C32 | C34 | 1.402566 |
| C34 | C36 | 1.400792 |
| C34 | H35 | 1.100511 |
| C36 | C38 | 1.412553 |
| C36 | H37 | 1.100444 |
| C38 | C39 | 1.489839 |
| C39 | C40 | 1.412589 |
| C39 | C48 | 1.411997 |
| C40 | C42 | 1.403078 |
| C40 | H41 | 1.097977 |
| C42 | C44 | 1.404275 |
| C42 | H43 | 1.101455 |
| C44 | C46 | 1.403176 |
| C44 | H45 | 1.099482 |
| C46 | H47 | 1.099085 |
| C46 | C48 | 1.400774 |
| C48 | H49 | 1.100769 |
| C50 | C51 | 1.410546 |
| C50 | C59 | 1.411008 |
| C51 | H52 | 1.099561 |
| C51 | C53 | 1.402951 |
| C53 | H54 | 1.100566 |
| C53 | C55 | 1.404240 |
| C55 | H56 | 1.100635 |
| C55 | C57 | 1.404446 |
| C57 | C59 | 1.402840 |
| C57 | H58 | 1.100579 |
| C59 | H60 | 1.100555 |
| C61 | C62 | 1.410230 |
| C61 | C70 | 1.412442 |
| C62 | C64 | 1.403789 |
| C62 | H63 | 1.099603 |
| C64 | C66 | 1.403318 |
| C64 | H65 | 1.100633 |
| C66 | H67 | 1.100814 |
| C66 | C68 | 1.405328 |
| C68 | H69 | 1.100726 |
| C68 | C70 | 1.401264 |
| C70 | H71 | 1.105677 |
Solvation input
| CPCM Dielectric | -0.01939327Eh |
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 | -2103.29094342 | Eh |
| Nuclear Repulsion | 5413.71578000 | Eh |
| Electronic Energy | -7517.00672342 | Eh |
| One Electron Energy | -13709.10569185 | Eh |
| Two Electron Energy | 6192.09896843 | Eh |
| Potential Energy | -4120.01838096 | Eh |
| Kinetic Energy | 2016.72743754 | Eh |
| Virial Ratio | 2.04292276 | |
| MP2 Energy | -2106.56815574 | Eh |
| Dispersion correction | -0.076930808 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.79448 | 8.22015 | -2.57433 |
| y | -32.58305 | 32.05382 | -0.52923 |
| z | -64.00696 | 61.37399 | -2.63297 |
| μ [Debye] | 9.45596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.29094342 | Eh |
| CPCM Dielectric | -0.01939327 | Eh |
| Nuclear Repulsion | 5413.71578 | Eh |
| MP2 Energy | -2106.56815574 | Eh |
| Dispersion correction | -0.076930808 | Eh |
Report data
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