GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-12-ts-rxt-t1/3t-tbujohnphos-12-ts-rxt-t1-orcasp 3t-tbujohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3836 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.970727 |
| Pd1 | O4 | 2.097066 |
| Pd1 | P28 | 2.249600 |
| O2 | H3 | 0.981345 |
| O4 | H6 | 0.975982 |
| O4 | B7 | 1.601686 |
| O5 | H26 | 0.974068 |
| O5 | B7 | 1.427466 |
| B7 | C9 | 1.625357 |
| B7 | O8 | 1.475470 |
| O8 | H27 | 0.973284 |
| C9 | C10 | 1.396638 |
| C9 | C11 | 1.431407 |
| C10 | C14 | 1.426872 |
| C10 | H21 | 1.104548 |
| C11 | H19 | 1.102221 |
| C11 | C12 | 1.386850 |
| C12 | H20 | 1.102483 |
| C12 | C13 | 1.427863 |
| C13 | C14 | 1.441936 |
| C13 | C18 | 1.425768 |
| C14 | C15 | 1.424875 |
| C15 | H24 | 1.101343 |
| C15 | C16 | 1.388191 |
| C16 | C17 | 1.421863 |
| C16 | H25 | 1.100882 |
| C17 | C18 | 1.389124 |
| C17 | H22 | 1.100809 |
| C18 | H23 | 1.101713 |
| P28 | C29 | 1.857396 |
| P28 | C50 | 1.927951 |
| P28 | C63 | 1.941531 |
| C29 | C38 | 1.426545 |
| C29 | C30 | 1.416238 |
| C30 | C32 | 1.398584 |
| C30 | H31 | 1.095911 |
| C32 | H33 | 1.100213 |
| C32 | C34 | 1.401182 |
| C34 | H35 | 1.100439 |
| C34 | C36 | 1.397019 |
| C36 | C38 | 1.417633 |
| C36 | H37 | 1.100078 |
| C38 | C39 | 1.490183 |
| C39 | C48 | 1.412384 |
| C39 | C40 | 1.414468 |
| C40 | C42 | 1.403160 |
| C40 | H41 | 1.101191 |
| C42 | H43 | 1.100169 |
| C42 | C44 | 1.402203 |
| C44 | H45 | 1.098850 |
| C44 | C46 | 1.402647 |
| C46 | C48 | 1.404004 |
| C46 | H47 | 1.100497 |
| C48 | H49 | 1.096297 |
| C50 | C55 | 1.539780 |
| C50 | C59 | 1.539487 |
| C50 | C51 | 1.538956 |
| C51 | H52 | 1.103428 |
| C51 | H54 | 1.108584 |
| C51 | H53 | 1.110201 |
| C55 | H57 | 1.110833 |
| C55 | H56 | 1.106472 |
| C55 | H58 | 1.106549 |
| C59 | H62 | 1.103691 |
| C59 | H60 | 1.110758 |
| C59 | H61 | 1.106433 |
| C63 | C64 | 1.538627 |
| C63 | C68 | 1.543880 |
| C63 | C72 | 1.539633 |
| C64 | H65 | 1.106335 |
| C64 | H66 | 1.110452 |
| C64 | H67 | 1.106544 |
| C68 | H70 | 1.110881 |
| C68 | H71 | 1.105969 |
| C68 | H69 | 1.106382 |
| C72 | H74 | 1.106829 |
| C72 | H75 | 1.109146 |
| C72 | H73 | 1.110658 |
Solvation input
| CPCM Dielectric | -0.01879473Eh |
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 | -1956.02145102 | Eh |
| Nuclear Repulsion | 5006.49413814 | Eh |
| Electronic Energy | -6962.51558916 | Eh |
| One Electron Energy | -12697.43676238 | Eh |
| Two Electron Energy | 5734.92117322 | Eh |
| Potential Energy | -3826.09997701 | Eh |
| Kinetic Energy | 1870.07852599 | Eh |
| Virial Ratio | 2.04595685 | |
| MP2 Energy | -1959.11278354 | Eh |
| Dispersion correction | -0.076337205 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.78586 | 20.81290 | -2.97295 |
| y | 51.30542 | -49.30157 | 2.00385 |
| z | -18.23672 | 17.84423 | -0.39249 |
| μ [Debye] | 9.16738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.02145102 | Eh |
| CPCM Dielectric | -0.01879473 | Eh |
| Nuclear Repulsion | 5006.49413814 | Eh |
| MP2 Energy | -1959.11278354 | Eh |
| Dispersion correction | -0.076337205 | Eh |
Report data
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