GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-12-ts-rxt-t1 9e-pcbu3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/449 |
| 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 | 1.987336 |
| Pd1 | O4 | 2.103005 |
| Pd1 | P28 | 2.216184 |
| O2 | H3 | 0.981063 |
| O4 | H6 | 0.975850 |
| O4 | B7 | 1.593218 |
| O5 | H26 | 0.974534 |
| O5 | B7 | 1.426503 |
| B7 | C9 | 1.640761 |
| B7 | O8 | 1.467645 |
| O8 | H27 | 0.972796 |
| C9 | C10 | 1.401030 |
| C9 | C11 | 1.435129 |
| C10 | C14 | 1.430939 |
| C10 | H21 | 1.103396 |
| C11 | H19 | 1.102992 |
| C11 | C12 | 1.385063 |
| C12 | H20 | 1.102265 |
| C12 | C13 | 1.429446 |
| C13 | C14 | 1.441715 |
| C13 | C18 | 1.423867 |
| C14 | C15 | 1.425433 |
| C15 | C16 | 1.390147 |
| C15 | H24 | 1.101946 |
| C16 | C17 | 1.419577 |
| C16 | H25 | 1.100603 |
| C17 | H22 | 1.100559 |
| C17 | C18 | 1.389851 |
| C18 | H23 | 1.101584 |
| P28 | C29 | 1.848608 |
| P28 | C51 | 1.841776 |
| P28 | C40 | 1.846257 |
| C29 | C30 | 1.554029 |
| C29 | H39 | 1.111305 |
| C29 | C36 | 1.558219 |
| C30 | H34 | 1.106618 |
| C30 | H35 | 1.108229 |
| C30 | C31 | 1.550156 |
| C31 | H32 | 1.107721 |
| C31 | H33 | 1.108807 |
| C31 | C36 | 1.550571 |
| C36 | H38 | 1.108100 |
| C36 | H37 | 1.110288 |
| C40 | H47 | 1.111120 |
| C40 | C48 | 1.556409 |
| C40 | C41 | 1.556433 |
| C41 | C44 | 1.553735 |
| C41 | H42 | 1.109160 |
| C41 | H43 | 1.107663 |
| C44 | H45 | 1.107289 |
| C44 | H46 | 1.107832 |
| C44 | C48 | 1.553055 |
| C48 | H49 | 1.107373 |
| C48 | H50 | 1.107494 |
| C51 | H61 | 1.110897 |
| C51 | C52 | 1.552020 |
| C51 | C58 | 1.557736 |
| C52 | H53 | 1.105193 |
| C52 | C54 | 1.550828 |
| C52 | H57 | 1.105093 |
| C54 | H55 | 1.108156 |
| C54 | C58 | 1.551452 |
| C54 | H56 | 1.108767 |
| C58 | H59 | 1.109623 |
| C58 | H60 | 1.108327 |
Solvation input
| CPCM Dielectric | -0.01536048Eh |
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 | -1648.45798747 | Eh |
| Nuclear Repulsion | 3557.44772046 | Eh |
| Electronic Energy | -5205.90570793 | Eh |
| One Electron Energy | -9391.28484949 | Eh |
| Two Electron Energy | 4185.37914156 | Eh |
| Potential Energy | -3212.38967102 | Eh |
| Kinetic Energy | 1563.93168355 | Eh |
| Virial Ratio | 2.05404731 | |
| MP2 Energy | -1650.97426756 | Eh |
| Dispersion correction | -0.055888318 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.22493 | 23.82734 | -2.39759 |
| y | 76.06803 | -74.01535 | 2.05267 |
| z | -29.08824 | 28.57147 | -0.51677 |
| μ [Debye] | 8.12936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.45798747 | Eh |
| CPCM Dielectric | -0.01536048 | Eh |
| Nuclear Repulsion | 3557.44772046 | Eh |
| MP2 Energy | -1650.97426756 | Eh |
| Dispersion correction | -0.055888318 | Eh |
Report data
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