GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-17-ts-t2-t3 3l-tbumephos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/959 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.022761 |
| Pd1 | C12 | 2.003799 |
| Pd1 | P31 | 2.451999 |
| O2 | H3 | 0.977818 |
| O4 | H5 | 0.982909 |
| O4 | H6 | 0.982931 |
| O7 | H8 | 0.973458 |
| O7 | B9 | 1.395995 |
| B9 | O10 | 1.376874 |
| B9 | O11 | 1.359209 |
| O10 | H29 | 0.973519 |
| O11 | H30 | 0.995054 |
| C12 | C14 | 1.432209 |
| C12 | C13 | 1.393911 |
| C13 | H24 | 1.103209 |
| C13 | C17 | 1.431294 |
| C14 | C15 | 1.387068 |
| C14 | H22 | 1.102789 |
| C15 | H23 | 1.102335 |
| C15 | C16 | 1.426895 |
| C16 | C21 | 1.424984 |
| C16 | C17 | 1.441509 |
| C17 | C18 | 1.425408 |
| C18 | C19 | 1.387828 |
| C18 | H27 | 1.101958 |
| C19 | H28 | 1.100816 |
| C19 | C20 | 1.421017 |
| C20 | C21 | 1.387873 |
| C20 | H25 | 1.100565 |
| C21 | H26 | 1.101557 |
| P31 | C32 | 1.927635 |
| P31 | C45 | 1.937614 |
| P31 | C58 | 1.866506 |
| C32 | C41 | 1.535656 |
| C32 | C37 | 1.537891 |
| C32 | C33 | 1.538445 |
| C33 | H34 | 1.110929 |
| C33 | H35 | 1.106158 |
| C33 | H36 | 1.103605 |
| C37 | H39 | 1.104801 |
| C37 | H38 | 1.106399 |
| C37 | H40 | 1.110820 |
| C41 | H42 | 1.106774 |
| C41 | H44 | 1.111366 |
| C41 | H43 | 1.105307 |
| C45 | C54 | 1.546562 |
| C45 | C46 | 1.541984 |
| C45 | C50 | 1.539112 |
| C46 | H48 | 1.111497 |
| C46 | H47 | 1.106536 |
| C46 | H49 | 1.108832 |
| C50 | H51 | 1.106307 |
| C50 | H53 | 1.106342 |
| C50 | H52 | 1.111134 |
| C54 | H56 | 1.107475 |
| C54 | H57 | 1.111224 |
| C54 | H55 | 1.107976 |
| C58 | C59 | 1.415624 |
| C58 | C67 | 1.423956 |
| C59 | H66 | 1.095354 |
| C59 | C60 | 1.398763 |
| C60 | C62 | 1.401332 |
| C60 | H61 | 1.100422 |
| C62 | C64 | 1.397273 |
| C62 | H63 | 1.100524 |
| C64 | C67 | 1.416503 |
| C64 | H65 | 1.100637 |
| C67 | C68 | 1.496696 |
| C68 | C69 | 1.421601 |
| C68 | C80 | 1.413014 |
| C69 | C70 | 1.510366 |
| C69 | C74 | 1.414484 |
| C70 | H72 | 1.108470 |
| C70 | H73 | 1.110863 |
| C70 | H71 | 1.105101 |
| C74 | C76 | 1.404646 |
| C74 | H75 | 1.101828 |
| C76 | H79 | 1.101147 |
| C76 | C77 | 1.403037 |
| C77 | H78 | 1.099843 |
| C77 | C80 | 1.402242 |
| C80 | H81 | 1.100738 |
Solvation input
| CPCM Dielectric | -0.01729886Eh |
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 | -2071.46888125 | Eh |
| Nuclear Repulsion | 5427.42046166 | Eh |
| Electronic Energy | -7498.88934291 | Eh |
| One Electron Energy | -13696.27391548 | Eh |
| Two Electron Energy | 6197.38457257 | Eh |
| Potential Energy | -4056.69069212 | Eh |
| Kinetic Energy | 1985.22181087 | Eh |
| Virial Ratio | 2.04344455 | |
| MP2 Energy | -2074.76118924 | Eh |
| Dispersion correction | -0.078376997 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.45965 | -45.94342 | 1.51623 |
| y | 16.66672 | -16.52745 | 0.13927 |
| z | 36.19450 | -34.92167 | 1.27283 |
| μ [Debye] | 5.04434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.46888125 | Eh |
| CPCM Dielectric | -0.01729886 | Eh |
| Nuclear Repulsion | 5427.42046166 | Eh |
| MP2 Energy | -2074.76118924 | Eh |
| Dispersion correction | -0.078376997 | Eh |
Report data
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