GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-17-ts-t2-t3 3k-tbujohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1035 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.022860 |
| Pd1 | C12 | 2.004087 |
| Pd1 | P31 | 2.452474 |
| O2 | H3 | 0.977819 |
| O4 | H6 | 0.982170 |
| O4 | H5 | 0.983350 |
| O7 | H8 | 0.973438 |
| O7 | B9 | 1.396088 |
| B9 | O10 | 1.376804 |
| B9 | O11 | 1.359241 |
| O10 | H29 | 0.973492 |
| O11 | H30 | 0.994444 |
| C12 | C14 | 1.432150 |
| C12 | C13 | 1.394143 |
| C13 | C17 | 1.431390 |
| C13 | H24 | 1.103104 |
| C14 | H22 | 1.102614 |
| C14 | C15 | 1.386979 |
| C15 | H23 | 1.102320 |
| C15 | C16 | 1.426926 |
| C16 | C17 | 1.441400 |
| C16 | C21 | 1.424969 |
| C17 | C18 | 1.425359 |
| C18 | H27 | 1.101962 |
| C18 | C19 | 1.387839 |
| C19 | C20 | 1.420985 |
| C19 | H28 | 1.100810 |
| C20 | H25 | 1.100561 |
| C20 | C21 | 1.387884 |
| C21 | H26 | 1.101543 |
| P31 | C53 | 1.929509 |
| P31 | C66 | 1.934901 |
| P31 | C32 | 1.862213 |
| C32 | C33 | 1.423767 |
| C32 | C51 | 1.414384 |
| C33 | C34 | 1.494302 |
| C33 | C45 | 1.416237 |
| C34 | C35 | 1.411970 |
| C34 | C43 | 1.412637 |
| C35 | C37 | 1.406027 |
| C35 | H36 | 1.100862 |
| C37 | C39 | 1.407522 |
| C37 | H38 | 1.100632 |
| C39 | H40 | 1.100988 |
| C39 | C41 | 1.404374 |
| C41 | H42 | 1.100183 |
| C41 | C43 | 1.404616 |
| C43 | H44 | 1.101163 |
| C45 | C47 | 1.398122 |
| C45 | H46 | 1.100539 |
| C47 | H48 | 1.100495 |
| C47 | C49 | 1.401055 |
| C49 | C51 | 1.399427 |
| C49 | H50 | 1.100421 |
| C51 | H52 | 1.095628 |
| C53 | C54 | 1.537848 |
| C53 | C58 | 1.535639 |
| C53 | C62 | 1.539110 |
| C54 | H56 | 1.110632 |
| C54 | H55 | 1.106589 |
| C54 | H57 | 1.104572 |
| C58 | H61 | 1.106619 |
| C58 | H60 | 1.111374 |
| C58 | H59 | 1.105120 |
| C62 | H63 | 1.110858 |
| C62 | H65 | 1.107705 |
| C62 | H64 | 1.104144 |
| C66 | C67 | 1.542051 |
| C66 | C71 | 1.538869 |
| C66 | C75 | 1.546289 |
| C67 | H70 | 1.109179 |
| C67 | H69 | 1.111474 |
| C67 | H68 | 1.106497 |
| C71 | H72 | 1.111132 |
| C71 | H74 | 1.106329 |
| C71 | H73 | 1.106449 |
| C75 | H78 | 1.111105 |
| C75 | H77 | 1.107541 |
| C75 | H76 | 1.108347 |
Solvation input
| CPCM Dielectric | -0.01729187Eh |
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 | -2032.29185413 | Eh |
| Nuclear Repulsion | 5182.82553779 | Eh |
| Electronic Energy | -7215.11739192 | Eh |
| One Electron Energy | -13155.19384360 | Eh |
| Two Electron Energy | 5940.07645168 | Eh |
| Potential Energy | -3978.51337288 | Eh |
| Kinetic Energy | 1946.22151876 | Eh |
| Virial Ratio | 2.04422433 | |
| MP2 Energy | -2035.50147746 | Eh |
| Dispersion correction | -0.075556845 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.18150 | -40.81219 | 1.36931 |
| y | 5.79827 | -5.80290 | -0.00463 |
| z | 28.45489 | -27.27009 | 1.18480 |
| μ [Debye] | 4.60253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.29185413 | Eh |
| CPCM Dielectric | -0.01729187 | Eh |
| Nuclear Repulsion | 5182.82553779 | Eh |
| MP2 Energy | -2035.50147746 | Eh |
| Dispersion correction | -0.075556845 | Eh |
Report data
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