GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-14-ts-t1-t2 9e-pcbu3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/445 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.987912 |
| Pd1 | C9 | 2.176258 |
| Pd1 | O4 | 2.101589 |
| Pd1 | P28 | 2.280891 |
| O2 | H3 | 0.978489 |
| O4 | B7 | 1.514569 |
| O4 | H6 | 0.977550 |
| O5 | B7 | 1.414060 |
| O5 | H27 | 0.974155 |
| B7 | C9 | 1.918653 |
| B7 | O8 | 1.411973 |
| O8 | H26 | 0.972444 |
| C9 | C11 | 1.439941 |
| C9 | C10 | 1.401125 |
| C10 | H21 | 1.102263 |
| C10 | C14 | 1.424519 |
| C11 | C12 | 1.383579 |
| C11 | H19 | 1.102448 |
| C12 | H20 | 1.101902 |
| C12 | C13 | 1.428826 |
| C13 | C18 | 1.423949 |
| C13 | C14 | 1.444315 |
| C14 | C15 | 1.426950 |
| C15 | H24 | 1.101384 |
| C15 | C16 | 1.386982 |
| C16 | H25 | 1.100574 |
| C16 | C17 | 1.421433 |
| C17 | C18 | 1.388557 |
| C17 | H22 | 1.100733 |
| C18 | H23 | 1.101397 |
| P28 | C40 | 1.844561 |
| P28 | C51 | 1.838306 |
| P28 | C29 | 1.845261 |
| C29 | C36 | 1.558155 |
| C29 | C30 | 1.557954 |
| C29 | H39 | 1.110942 |
| C30 | H35 | 1.107896 |
| C30 | H34 | 1.107258 |
| C30 | C31 | 1.550626 |
| C31 | H33 | 1.108351 |
| C31 | H32 | 1.106920 |
| C31 | C36 | 1.551521 |
| C36 | H38 | 1.107974 |
| C36 | H37 | 1.107329 |
| C40 | H47 | 1.111313 |
| C40 | C48 | 1.556963 |
| C40 | C41 | 1.556672 |
| C41 | C44 | 1.550108 |
| C41 | H43 | 1.108185 |
| C41 | H42 | 1.110300 |
| C44 | H45 | 1.108185 |
| C44 | C48 | 1.550889 |
| C44 | H46 | 1.108946 |
| C48 | H50 | 1.107984 |
| C48 | H49 | 1.110772 |
| C51 | C52 | 1.557308 |
| C51 | C58 | 1.558061 |
| C51 | H61 | 1.108496 |
| C52 | C54 | 1.552597 |
| C52 | H53 | 1.108549 |
| C52 | H57 | 1.107422 |
| C54 | C58 | 1.552015 |
| C54 | H55 | 1.108462 |
| C54 | H56 | 1.107605 |
| C58 | H60 | 1.108193 |
| C58 | H59 | 1.110020 |
Solvation input
| CPCM Dielectric | -0.01536214Eh |
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 | -1648.45626769 | Eh |
| Nuclear Repulsion | 3436.12355570 | Eh |
| Electronic Energy | -5084.57982339 | Eh |
| One Electron Energy | -9148.61687617 | Eh |
| Two Electron Energy | 4064.03705278 | Eh |
| Potential Energy | -3212.29885293 | Eh |
| Kinetic Energy | 1563.84258524 | Eh |
| Virial Ratio | 2.05410627 | |
| MP2 Energy | -1650.97170675 | Eh |
| Dispersion correction | -0.052915398 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.11480 | -11.28960 | 1.82520 |
| y | -22.37345 | 21.43410 | -0.93935 |
| z | 9.95738 | -9.14173 | 0.81566 |
| μ [Debye] | 5.61445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.45626769 | Eh |
| CPCM Dielectric | -0.01536214 | Eh |
| Nuclear Repulsion | 3436.1235557 | Eh |
| MP2 Energy | -1650.97170675 | Eh |
| Dispersion correction | -0.052915398 | Eh |
Report data
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