GENERAL INFO
| Title: | /3o-tbubrettphos/3o-tbubrettphos-60-t3ob 3o-tbubrettphos-60-t3ob-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/808 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P10 | 2.249526 |
| Pd1 | O2 | 2.012327 |
| Pd1 | O6 | 2.271537 |
| Pd1 | O4 | 2.091523 |
| O2 | H3 | 0.979438 |
| O4 | B5 | 1.332717 |
| B5 | O8 | 1.376367 |
| B5 | O6 | 1.477135 |
| O6 | H7 | 0.986844 |
| O8 | H9 | 0.972990 |
| P10 | C80 | 1.927533 |
| P10 | C11 | 1.943469 |
| P10 | C24 | 1.886079 |
| C11 | C20 | 1.537382 |
| C11 | C16 | 1.546409 |
| C11 | C12 | 1.538464 |
| C12 | H14 | 1.111008 |
| C12 | H15 | 1.106041 |
| C12 | H13 | 1.106505 |
| C16 | H18 | 1.111179 |
| C16 | H19 | 1.104801 |
| C16 | H17 | 1.107418 |
| C20 | H22 | 1.106780 |
| C20 | H23 | 1.110684 |
| C20 | H21 | 1.099835 |
| C24 | C25 | 1.429380 |
| C24 | C41 | 1.427773 |
| C25 | O26 | 1.363849 |
| C25 | C31 | 1.400585 |
| O26 | C27 | 1.413295 |
| C27 | H30 | 1.112851 |
| C27 | H28 | 1.106343 |
| C27 | H29 | 1.112296 |
| C31 | H32 | 1.097026 |
| C31 | C33 | 1.397822 |
| C33 | H40 | 1.097265 |
| C33 | C34 | 1.399488 |
| C34 | C41 | 1.430718 |
| C34 | O35 | 1.367452 |
| O35 | C36 | 1.413544 |
| C36 | H38 | 1.113646 |
| C36 | H39 | 1.105611 |
| C36 | H37 | 1.113269 |
| C41 | C42 | 1.510403 |
| C42 | C69 | 1.423169 |
| C42 | C43 | 1.430875 |
| C43 | C54 | 1.405030 |
| C43 | C44 | 1.529928 |
| C44 | C50 | 1.543054 |
| C44 | C45 | 1.535650 |
| C44 | H49 | 1.108343 |
| C45 | H47 | 1.104753 |
| C45 | H46 | 1.109891 |
| C45 | H48 | 1.109208 |
| C50 | H51 | 1.109491 |
| C50 | H53 | 1.104381 |
| C50 | H52 | 1.110349 |
| C54 | H55 | 1.099975 |
| C54 | C56 | 1.408643 |
| C56 | C67 | 1.405822 |
| C56 | C57 | 1.525095 |
| C57 | H66 | 1.112110 |
| C57 | C58 | 1.537964 |
| C57 | C62 | 1.538705 |
| C58 | H61 | 1.109452 |
| C58 | H59 | 1.109370 |
| C58 | H60 | 1.109151 |
| C62 | H65 | 1.109506 |
| C62 | H64 | 1.109621 |
| C62 | H63 | 1.108146 |
| C67 | C69 | 1.410295 |
| C67 | H68 | 1.101627 |
| C69 | C70 | 1.526203 |
| C70 | C76 | 1.542181 |
| C70 | C72 | 1.536339 |
| C70 | H71 | 1.108295 |
| C72 | H73 | 1.110556 |
| C72 | H74 | 1.109534 |
| C72 | H75 | 1.109728 |
| C76 | H79 | 1.104270 |
| C76 | H77 | 1.110324 |
| C76 | H78 | 1.109693 |
| C80 | C81 | 1.541551 |
| C80 | C89 | 1.539245 |
| C80 | C85 | 1.538137 |
| C81 | H83 | 1.107578 |
| C81 | H82 | 1.110969 |
| C81 | H84 | 1.108171 |
| C85 | H87 | 1.111152 |
| C85 | H86 | 1.105957 |
| C85 | H88 | 1.102626 |
| C89 | H91 | 1.108527 |
| C89 | H92 | 1.111044 |
| C89 | H90 | 1.104200 |
Solvation input
| CPCM Dielectric | -0.01493763Eh |
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 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.39742514 | Eh |
| Nuclear Repulsion | 6287.54429594 | Eh |
| Electronic Energy | -8439.94172108 | Eh |
| One Electron Energy | -15526.56089880 | Eh |
| Two Electron Energy | 7086.61917772 | Eh |
| Potential Energy | -4218.09672410 | Eh |
| Kinetic Energy | 2065.69929896 | Eh |
| Virial Ratio | 2.04197035 | |
| MP2 Energy | -2155.88411224 | Eh |
| Dispersion correction | -0.086977312 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.78846 | -8.51396 | 1.27449 |
| y | 138.26993 | -135.69421 | 2.57572 |
| z | 28.49729 | -28.33118 | 0.16611 |
| μ [Debye] | 7.31679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.39742514 | Eh |
| CPCM Dielectric | -0.01493763 | Eh |
| Nuclear Repulsion | 6287.54429594 | Eh |
| MP2 Energy | -2155.88411224 | Eh |
| Dispersion correction | -0.086977312 | Eh |
Report data
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