GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-68-ts-t3ob-2h2o-t4ob 3n-tbuxphos-68-ts-t3ob-2h2o-t4ob-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/846 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.194362 |
| Pd1 | O6 | 1.995394 |
| Pd1 | O2 | 2.120162 |
| Pd1 | P16 | 2.260996 |
| O2 | B3 | 1.441367 |
| B3 | O5 | 1.419839 |
| B3 | O4 | 1.513894 |
| B3 | O8 | 1.624403 |
| O4 | H11 | 0.978657 |
| O5 | H12 | 0.971271 |
| O6 | H7 | 0.979951 |
| O8 | H9 | 1.120551 |
| O8 | H10 | 0.976144 |
| O13 | H15 | 1.120081 |
| O13 | H14 | 0.977717 |
| P16 | C76 | 1.932749 |
| P16 | C17 | 1.938498 |
| P16 | C30 | 1.866175 |
| C17 | C18 | 1.539777 |
| C17 | C22 | 1.538352 |
| C17 | C26 | 1.544141 |
| C18 | H19 | 1.106673 |
| C18 | H20 | 1.110907 |
| C18 | H21 | 1.107253 |
| C22 | H23 | 1.105953 |
| C22 | H24 | 1.110763 |
| C22 | H25 | 1.106579 |
| C26 | H27 | 1.107889 |
| C26 | H29 | 1.106021 |
| C26 | H28 | 1.111080 |
| C30 | C31 | 1.427134 |
| C30 | C75 | 1.416425 |
| C31 | C32 | 1.415853 |
| C31 | C37 | 1.502902 |
| C32 | C33 | 1.398089 |
| C32 | H89 | 1.099895 |
| C33 | C35 | 1.400298 |
| C33 | H34 | 1.100456 |
| C35 | C75 | 1.399035 |
| C35 | H36 | 1.100295 |
| C37 | C64 | 1.421078 |
| C37 | C38 | 1.423949 |
| C38 | C49 | 1.410055 |
| C38 | C39 | 1.530265 |
| C39 | C44 | 1.536627 |
| C39 | C40 | 1.541970 |
| C39 | H48 | 1.108855 |
| C40 | H41 | 1.109969 |
| C40 | H43 | 1.109587 |
| C40 | H42 | 1.106382 |
| C44 | H47 | 1.109853 |
| C44 | H45 | 1.107075 |
| C44 | H46 | 1.108863 |
| C49 | C51 | 1.406882 |
| C49 | H50 | 1.098821 |
| C51 | C62 | 1.406662 |
| C51 | C52 | 1.526902 |
| C52 | H57 | 1.113454 |
| C52 | C58 | 1.531853 |
| C52 | C53 | 1.540693 |
| C53 | H55 | 1.109581 |
| C53 | H54 | 1.111819 |
| C53 | H56 | 1.109579 |
| C58 | H59 | 1.108447 |
| C58 | H60 | 1.108409 |
| C58 | H61 | 1.110046 |
| C62 | H63 | 1.100410 |
| C62 | C64 | 1.405686 |
| C64 | C65 | 1.524622 |
| C65 | C71 | 1.533080 |
| C65 | C67 | 1.541041 |
| C65 | H66 | 1.108650 |
| C67 | H68 | 1.109670 |
| C67 | H69 | 1.107613 |
| C67 | H70 | 1.109853 |
| C71 | H72 | 1.109083 |
| C71 | H73 | 1.106056 |
| C71 | H74 | 1.109819 |
| C75 | H90 | 1.095360 |
| C76 | C81 | 1.538020 |
| C76 | C85 | 1.538980 |
| C76 | C77 | 1.539589 |
| C77 | H80 | 1.110402 |
| C77 | H78 | 1.104602 |
| C77 | H79 | 1.107110 |
| C81 | H83 | 1.105762 |
| C81 | H84 | 1.107808 |
| C81 | H82 | 1.110955 |
| C85 | H88 | 1.110816 |
| C85 | H86 | 1.104274 |
| C85 | H87 | 1.105854 |
Solvation input
| CPCM Dielectric | -0.01481617Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2076.45580821 | Eh |
| Nuclear Repulsion | 5857.22481253 | Eh |
| Electronic Energy | -7933.68062074 | Eh |
| One Electron Energy | -14564.48962859 | Eh |
| Two Electron Energy | 6630.80900785 | Eh |
| Potential Energy | -4066.51752681 | Eh |
| Kinetic Energy | 1990.06171861 | Eh |
| Virial Ratio | 2.04341277 | |
| MP2 Energy | -2079.82213994 | Eh |
| Dispersion correction | -0.083926492 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.90440 | 14.52808 | -1.37632 |
| y | -92.47513 | 91.11961 | -1.35552 |
| z | -40.67863 | 40.32634 | -0.35229 |
| μ [Debye] | 4.99112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.45580821 | Eh |
| CPCM Dielectric | -0.01481617 | Eh |
| Nuclear Repulsion | 5857.22481253 | Eh |
| MP2 Energy | -2079.82213994 | Eh |
| Dispersion correction | -0.083926492 | Eh |
Report data
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