GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-07-ts-c2-c3 9f-pcpr3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/405 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.199775 |
| Pd1 | P31 | 2.231085 |
| Pd1 | C17 | 1.967127 |
| O2 | H3 | 0.974112 |
| O2 | B4 | 1.492150 |
| B4 | O7 | 1.549904 |
| B4 | O5 | 1.427660 |
| B4 | O6 | 1.479582 |
| O5 | H29 | 0.971501 |
| O6 | H30 | 0.973461 |
| O7 | H8 | 0.976284 |
| O9 | H11 | 1.007385 |
| O9 | H10 | 0.976964 |
| H12 | C14 | 1.100481 |
| H13 | C15 | 1.102149 |
| C14 | C15 | 1.388183 |
| C14 | C17 | 1.428602 |
| C15 | C18 | 1.426224 |
| H16 | C19 | 1.101642 |
| C17 | C20 | 1.391067 |
| C18 | C21 | 1.443460 |
| C18 | C19 | 1.425435 |
| C19 | C22 | 1.387571 |
| C20 | C21 | 1.427812 |
| C20 | H24 | 1.101780 |
| C21 | C25 | 1.426859 |
| C22 | C26 | 1.421610 |
| C22 | H23 | 1.100586 |
| C25 | C26 | 1.387339 |
| C25 | H27 | 1.101608 |
| C26 | H28 | 1.100827 |
| P31 | C48 | 1.829927 |
| P31 | C40 | 1.827835 |
| P31 | C32 | 1.828552 |
| C32 | C37 | 1.509614 |
| C32 | H33 | 1.102288 |
| C32 | C34 | 1.515860 |
| C34 | C37 | 1.508509 |
| C34 | H36 | 1.101818 |
| C34 | H35 | 1.101239 |
| C37 | H39 | 1.101014 |
| C37 | H38 | 1.100387 |
| C40 | H47 | 1.103895 |
| C40 | C41 | 1.518372 |
| C40 | C44 | 1.518330 |
| C41 | H43 | 1.101063 |
| C41 | C44 | 1.502108 |
| C41 | H42 | 1.102828 |
| C44 | H46 | 1.100906 |
| C44 | H45 | 1.102775 |
| C48 | C49 | 1.517272 |
| C48 | H52 | 1.103985 |
| C48 | C53 | 1.514175 |
| C49 | C53 | 1.504284 |
| C49 | H51 | 1.100808 |
| C49 | H50 | 1.103452 |
| C53 | H55 | 1.100793 |
| C53 | H54 | 1.100252 |
Solvation input
| CPCM Dielectric | -0.01486400Eh |
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 | -1607.24308345 | Eh |
| Nuclear Repulsion | 3143.96042380 | Eh |
| Electronic Energy | -4751.20350725 | Eh |
| One Electron Energy | -8513.74083238 | Eh |
| Two Electron Energy | 3762.53732513 | Eh |
| Potential Energy | -3130.23521172 | Eh |
| Kinetic Energy | 1522.99212826 | Eh |
| Virial Ratio | 2.05531936 | |
| MP2 Energy | -1609.63737884 | Eh |
| Dispersion correction | -0.049007973 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.21149 | -53.57081 | -0.35933 |
| y | 53.21639 | -50.81232 | 2.40407 |
| z | -18.39391 | 17.56221 | -0.83170 |
| μ [Debye] | 6.53019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.24308345 | Eh |
| CPCM Dielectric | -0.014864 | Eh |
| Nuclear Repulsion | 3143.9604238 | Eh |
| MP2 Energy | -1609.63737884 | Eh |
| Dispersion correction | -0.049007973 | Eh |
Report data
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