GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-14-ts-t1-t2/3h-ptbu3-14-ts-t1-t2-orcasp 3h-ptbu3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4638 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.106803 |
| Pd1 | C9 | 2.172341 |
| Pd1 | O2 | 1.982284 |
| Pd1 | P28 | 2.352551 |
| O2 | H3 | 0.978302 |
| O4 | B7 | 1.509961 |
| O4 | H6 | 0.976682 |
| O5 | B7 | 1.416284 |
| O5 | H27 | 0.972581 |
| B7 | O8 | 1.415150 |
| B7 | C9 | 1.892288 |
| O8 | H26 | 0.972370 |
| C9 | C10 | 1.402235 |
| C9 | C11 | 1.440693 |
| C10 | C14 | 1.423772 |
| C10 | H21 | 1.102022 |
| C11 | H19 | 1.101934 |
| C11 | C12 | 1.383384 |
| C12 | H20 | 1.101793 |
| C12 | C13 | 1.428766 |
| C13 | C18 | 1.423803 |
| C13 | C14 | 1.444654 |
| C14 | C15 | 1.427181 |
| C15 | H24 | 1.101350 |
| C15 | C16 | 1.386804 |
| C16 | H25 | 1.100526 |
| C16 | C17 | 1.421527 |
| C17 | C18 | 1.388617 |
| C17 | H22 | 1.100744 |
| C18 | H23 | 1.101350 |
| P28 | C55 | 1.941331 |
| P28 | C29 | 1.940893 |
| P28 | C42 | 1.937505 |
| C29 | C38 | 1.539779 |
| C29 | C34 | 1.542510 |
| C29 | C30 | 1.540866 |
| C30 | H32 | 1.110684 |
| C30 | H33 | 1.104563 |
| C30 | H31 | 1.108065 |
| C34 | H35 | 1.110627 |
| C34 | H37 | 1.102495 |
| C34 | H36 | 1.108164 |
| C38 | H40 | 1.104628 |
| C38 | H39 | 1.111233 |
| C38 | H41 | 1.105589 |
| C42 | C51 | 1.539772 |
| C42 | C47 | 1.543297 |
| C42 | C43 | 1.546397 |
| C43 | H46 | 1.111184 |
| C43 | H44 | 1.108222 |
| C43 | H45 | 1.102371 |
| C47 | H48 | 1.110676 |
| C47 | H49 | 1.105983 |
| C47 | H50 | 1.107444 |
| C51 | H54 | 1.105205 |
| C51 | H52 | 1.111086 |
| C51 | H53 | 1.106416 |
| C55 | C56 | 1.542528 |
| C55 | C64 | 1.538646 |
| C55 | C60 | 1.545467 |
| C56 | H59 | 1.110640 |
| C56 | H57 | 1.107112 |
| C56 | H58 | 1.105922 |
| C60 | H62 | 1.110736 |
| C60 | H61 | 1.102625 |
| C60 | H63 | 1.108835 |
| C64 | H67 | 1.111098 |
| C64 | H66 | 1.105762 |
| C64 | H65 | 1.105469 |
Solvation input
| CPCM Dielectric | -0.01618244Eh |
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 | -1652.05165519 | Eh |
| Nuclear Repulsion | 3624.69698556 | Eh |
| Electronic Energy | -5276.74864075 | Eh |
| One Electron Energy | -9529.09054855 | Eh |
| Two Electron Energy | 4252.34190781 | Eh |
| Potential Energy | -3219.39086847 | Eh |
| Kinetic Energy | 1567.33921328 | Eh |
| Virial Ratio | 2.05404857 | |
| MP2 Energy | -1654.62556097 | Eh |
| Dispersion correction | -0.059715851 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.73804 | -37.80862 | 1.92942 |
| y | -26.31327 | 25.81934 | -0.49393 |
| z | 10.06378 | -9.16302 | 0.90076 |
| μ [Debye] | 5.55603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.05165519 | Eh |
| CPCM Dielectric | -0.01618244 | Eh |
| Nuclear Repulsion | 3624.69698556 | Eh |
| MP2 Energy | -1654.62556097 | Eh |
| Dispersion correction | -0.059715851 | Eh |
Report data
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