GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-07-ts-c2-c3/3t-tbujohnphos-07-ts-c2-c3-orcasp 3t-tbujohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3846 |
| 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 | C17 | 1.973715 |
| Pd1 | O7 | 2.188339 |
| Pd1 | P31 | 2.273427 |
| O2 | H3 | 0.974097 |
| O2 | B4 | 1.474019 |
| B4 | O7 | 1.548524 |
| B4 | O6 | 1.476643 |
| B4 | O5 | 1.445762 |
| O5 | H29 | 0.972190 |
| O6 | H30 | 0.973498 |
| O7 | H8 | 0.974784 |
| O9 | H10 | 0.977845 |
| O9 | H11 | 1.022396 |
| H12 | C14 | 1.098781 |
| H13 | C15 | 1.102128 |
| C14 | C15 | 1.387862 |
| C14 | C17 | 1.429583 |
| C15 | C18 | 1.425813 |
| H16 | C19 | 1.101636 |
| C17 | C20 | 1.391673 |
| C18 | C19 | 1.425146 |
| C18 | C21 | 1.442214 |
| C19 | C22 | 1.387775 |
| C20 | H24 | 1.099566 |
| C20 | C21 | 1.428636 |
| C21 | C25 | 1.426385 |
| C22 | H23 | 1.100617 |
| C22 | C26 | 1.421558 |
| C25 | C26 | 1.387429 |
| C25 | H27 | 1.101848 |
| C26 | H28 | 1.100856 |
| P31 | C53 | 1.965392 |
| P31 | C32 | 1.872553 |
| P31 | C66 | 1.937909 |
| C32 | C51 | 1.416383 |
| C32 | C33 | 1.429632 |
| C33 | C34 | 1.419362 |
| C33 | C40 | 1.495978 |
| C34 | H35 | 1.099943 |
| C34 | C36 | 1.396524 |
| C36 | H37 | 1.100356 |
| C36 | C38 | 1.400354 |
| C38 | C51 | 1.398250 |
| C38 | H39 | 1.100296 |
| C40 | C41 | 1.412543 |
| C40 | C49 | 1.410815 |
| C41 | C42 | 1.402859 |
| C41 | H48 | 1.099608 |
| C42 | H47 | 1.099528 |
| C42 | C43 | 1.403395 |
| C43 | C45 | 1.404360 |
| C43 | H44 | 1.100251 |
| C45 | H46 | 1.100656 |
| C45 | C49 | 1.401583 |
| C49 | H50 | 1.094201 |
| C51 | H52 | 1.094794 |
| C53 | C54 | 1.544114 |
| C53 | C58 | 1.539920 |
| C53 | C62 | 1.539934 |
| C54 | H57 | 1.106264 |
| C54 | H55 | 1.108412 |
| C54 | H56 | 1.110785 |
| C58 | H61 | 1.106799 |
| C58 | H60 | 1.110836 |
| C58 | H59 | 1.107064 |
| C62 | H65 | 1.105440 |
| C62 | H64 | 1.110742 |
| C62 | H63 | 1.106028 |
| C66 | C67 | 1.538592 |
| C66 | C75 | 1.536996 |
| C66 | C71 | 1.539518 |
| C67 | H68 | 1.110481 |
| C67 | H69 | 1.104876 |
| C67 | H70 | 1.106040 |
| C71 | H73 | 1.106453 |
| C71 | H74 | 1.103601 |
| C71 | H72 | 1.110835 |
| C75 | H77 | 1.105107 |
| C75 | H76 | 1.110434 |
| C75 | H78 | 1.107858 |
Solvation input
| CPCM Dielectric | -0.01793327Eh |
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 | -2032.32204574 | Eh |
| Nuclear Repulsion | 5322.94858533 | Eh |
| Electronic Energy | -7355.27063107 | Eh |
| One Electron Energy | -13435.36343288 | Eh |
| Two Electron Energy | 6080.09280181 | Eh |
| Potential Energy | -3978.53567867 | Eh |
| Kinetic Energy | 1946.21363293 | Eh |
| Virial Ratio | 2.04424407 | |
| MP2 Energy | -2035.54234776 | Eh |
| Dispersion correction | -0.078523705 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.72346 | 12.15333 | -1.57013 |
| y | 60.44983 | -58.05013 | 2.39970 |
| z | 55.33898 | -54.17101 | 1.16797 |
| μ [Debye] | 7.87056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.32204574 | Eh |
| CPCM Dielectric | -0.01793327 | Eh |
| Nuclear Repulsion | 5322.94858533 | Eh |
| MP2 Energy | -2035.54234776 | Eh |
| Dispersion correction | -0.078523705 | Eh |
Report data
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