GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome18-t3-boh3/3t-tbujohnphos-6ome18-t3-boh3-orcasp 3t_tbujohnphos_6ome18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5270 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.029871 |
| Pd1 | O2 | 1.992720 |
| Pd1 | O4 | 2.162649 |
| Pd1 | P30 | 2.493563 |
| O2 | H3 | 0.977170 |
| O4 | H5 | 0.980708 |
| O4 | H6 | 1.006005 |
| O7 | B9 | 1.359972 |
| O7 | H8 | 1.002338 |
| B9 | O10 | 1.400101 |
| B9 | O11 | 1.373865 |
| O10 | H28 | 0.973710 |
| O11 | H29 | 0.973583 |
| C12 | C14 | 1.431063 |
| C12 | C13 | 1.393617 |
| C13 | C17 | 1.425388 |
| C13 | H24 | 1.102472 |
| C14 | H22 | 1.101354 |
| C14 | C15 | 1.390255 |
| C15 | H23 | 1.102333 |
| C15 | C16 | 1.424176 |
| C16 | C21 | 1.427359 |
| C16 | C17 | 1.440533 |
| C17 | C18 | 1.428805 |
| C18 | H26 | 1.102073 |
| C18 | C19 | 1.381371 |
| C19 | C20 | 1.429007 |
| C19 | H27 | 1.099799 |
| C20 | C21 | 1.393001 |
| C20 | O78 | 1.363675 |
| C21 | H25 | 1.098680 |
| P30 | C31 | 1.861690 |
| P30 | C52 | 1.931906 |
| P30 | C65 | 1.935187 |
| C31 | C50 | 1.413998 |
| C31 | C32 | 1.423683 |
| C32 | C44 | 1.414268 |
| C32 | C33 | 1.493619 |
| C33 | C34 | 1.410650 |
| C33 | C42 | 1.413966 |
| C34 | H35 | 1.100214 |
| C34 | C36 | 1.404574 |
| C36 | C38 | 1.407115 |
| C36 | H37 | 1.100949 |
| C38 | H39 | 1.100945 |
| C38 | C40 | 1.404361 |
| C40 | H41 | 1.099657 |
| C40 | C42 | 1.404610 |
| C42 | H43 | 1.099817 |
| C44 | H45 | 1.100649 |
| C44 | C46 | 1.399025 |
| C46 | H47 | 1.100544 |
| C46 | C48 | 1.401412 |
| C48 | C50 | 1.400394 |
| C48 | H49 | 1.100486 |
| C50 | H51 | 1.096503 |
| C52 | C53 | 1.538230 |
| C52 | C57 | 1.537061 |
| C52 | C61 | 1.540166 |
| C53 | H56 | 1.106638 |
| C53 | H55 | 1.110976 |
| C53 | H54 | 1.107778 |
| C57 | H58 | 1.107357 |
| C57 | H60 | 1.111402 |
| C57 | H59 | 1.102943 |
| C61 | H62 | 1.111345 |
| C61 | H64 | 1.107932 |
| C61 | H63 | 1.103614 |
| C65 | C70 | 1.538486 |
| C65 | C66 | 1.542715 |
| C65 | C74 | 1.545477 |
| C66 | H68 | 1.111469 |
| C66 | H67 | 1.106528 |
| C66 | H69 | 1.107911 |
| C70 | H71 | 1.106290 |
| C70 | H72 | 1.111082 |
| C70 | H73 | 1.106987 |
| C74 | H75 | 1.107084 |
| C74 | H76 | 1.111330 |
| C74 | H77 | 1.106828 |
| O78 | C79 | 1.413020 |
| C79 | H82 | 1.105946 |
| C79 | H81 | 1.113760 |
| C79 | H80 | 1.113854 |
Solvation input
| CPCM Dielectric | -0.01769807Eh |
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 | -2146.53468089 | Eh |
| Nuclear Repulsion | 5575.27169039 | Eh |
| Electronic Energy | -7721.80637128 | Eh |
| One Electron Energy | -14095.43274381 | Eh |
| Two Electron Energy | 6373.62637253 | Eh |
| Potential Energy | -4206.45959844 | Eh |
| Kinetic Energy | 2059.92491755 | Eh |
| Virial Ratio | 2.04204511 | |
| MP2 Energy | -2149.93430802 | Eh |
| Dispersion correction | -0.078376199 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.76354 | -2.10924 | 0.65430 |
| y | -4.74750 | 4.68083 | -0.06667 |
| z | 22.37516 | -20.85135 | 1.52381 |
| μ [Debye] | 4.21857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2146.53468089 | Eh |
| CPCM Dielectric | -0.01769807 | Eh |
| Nuclear Repulsion | 5575.27169039 | Eh |
| MP2 Energy | -2149.93430802 | Eh |
| Dispersion correction | -0.078376199 | Eh |
Report data
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