GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-04-ts-c1-c2 9e-pcbu3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/465 |
| 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 | O4 | 2.128314 |
| Pd1 | O2 | 2.023072 |
| Pd1 | P28 | 2.236324 |
| Pd1 | C9 | 2.181001 |
| O2 | H3 | 0.978467 |
| O4 | B7 | 1.506338 |
| O4 | H6 | 0.979366 |
| O5 | B7 | 1.418407 |
| O5 | H26 | 0.971599 |
| B7 | O8 | 1.424982 |
| B7 | C9 | 1.871095 |
| O8 | H27 | 0.972993 |
| C9 | C11 | 1.437971 |
| C9 | C10 | 1.406530 |
| C10 | H21 | 1.104233 |
| C10 | C14 | 1.424857 |
| C11 | C12 | 1.382984 |
| C11 | H19 | 1.100431 |
| C12 | C13 | 1.430302 |
| C12 | H20 | 1.102134 |
| C13 | C18 | 1.423727 |
| C13 | C14 | 1.444017 |
| C14 | C15 | 1.426857 |
| C15 | H24 | 1.101531 |
| C15 | C16 | 1.387318 |
| C16 | C17 | 1.421399 |
| C16 | H25 | 1.100465 |
| C17 | H22 | 1.100667 |
| C17 | C18 | 1.389075 |
| C18 | H23 | 1.101397 |
| P28 | C29 | 1.850830 |
| P28 | C40 | 1.852687 |
| P28 | C51 | 1.848599 |
| C29 | H39 | 1.112131 |
| C29 | C36 | 1.552675 |
| C29 | C30 | 1.556374 |
| C30 | H34 | 1.106825 |
| C30 | C31 | 1.551248 |
| C30 | H35 | 1.108054 |
| C31 | H33 | 1.109143 |
| C31 | H32 | 1.108447 |
| C31 | C36 | 1.549872 |
| C36 | H37 | 1.109113 |
| C36 | H38 | 1.108674 |
| C40 | H50 | 1.111035 |
| C40 | C47 | 1.556504 |
| C40 | C41 | 1.561161 |
| C41 | H43 | 1.108598 |
| C41 | C44 | 1.551795 |
| C41 | H42 | 1.107378 |
| C44 | H46 | 1.107982 |
| C44 | H45 | 1.110113 |
| C44 | C47 | 1.550209 |
| C47 | H48 | 1.108486 |
| C47 | H49 | 1.108869 |
| C51 | C59 | 1.554920 |
| C51 | H58 | 1.106890 |
| C51 | C52 | 1.554289 |
| C52 | H54 | 1.105974 |
| C52 | H53 | 1.108568 |
| C52 | C55 | 1.550663 |
| C55 | H57 | 1.108549 |
| C55 | C59 | 1.550689 |
| C55 | H56 | 1.108347 |
| C59 | H61 | 1.108090 |
| C59 | H60 | 1.110272 |
Solvation input
| CPCM Dielectric | -0.01355288Eh |
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 | -1648.45311588 | Eh |
| Nuclear Repulsion | 3574.10775239 | Eh |
| Electronic Energy | -5222.56086827 | Eh |
| One Electron Energy | -9424.72364340 | Eh |
| Two Electron Energy | 4202.16277513 | Eh |
| Potential Energy | -3212.34274727 | Eh |
| Kinetic Energy | 1563.88963139 | Eh |
| Virial Ratio | 2.05407254 | |
| MP2 Energy | -1650.97535326 | Eh |
| Dispersion correction | -0.056230525 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -71.77405 | 70.13844 | -1.63561 |
| y | -80.78228 | 78.06212 | -2.72016 |
| z | 47.60001 | -47.31977 | 0.28024 |
| μ [Debye] | 8.09913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.45311588 | Eh |
| CPCM Dielectric | -0.01355288 | Eh |
| Nuclear Repulsion | 3574.10775239 | Eh |
| MP2 Energy | -1650.97535326 | Eh |
| Dispersion correction | -0.056230525 | Eh |
Report data
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