GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-23-ts-c5-c6/3l-phdavephos-23-ts-c5-c6-orcasp 3l-phdavephos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4324 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.130433 |
| Pd1 | C10 | 2.191530 |
| Pd1 | P31 | 2.279724 |
| Pd1 | O27 | 2.041540 |
| O2 | B4 | 1.521060 |
| O2 | H3 | 0.998410 |
| B4 | O5 | 1.436159 |
| B4 | O6 | 1.452416 |
| B4 | O7 | 1.534764 |
| O5 | H29 | 0.971363 |
| O6 | H30 | 0.972631 |
| O7 | H9 | 0.977763 |
| H8 | C10 | 1.321274 |
| C10 | C12 | 1.436576 |
| C10 | C11 | 1.403916 |
| C11 | C15 | 1.423508 |
| C11 | H22 | 1.101949 |
| C12 | H20 | 1.098782 |
| C12 | C13 | 1.382183 |
| C13 | H21 | 1.101161 |
| C13 | C14 | 1.426707 |
| C14 | C19 | 1.424429 |
| C14 | C15 | 1.444154 |
| C15 | C16 | 1.426810 |
| C16 | H25 | 1.101198 |
| C16 | C17 | 1.386606 |
| C17 | H26 | 1.100432 |
| C17 | C18 | 1.421880 |
| C18 | H23 | 1.100712 |
| C18 | C19 | 1.388454 |
| C19 | H24 | 1.101461 |
| O27 | H28 | 0.982078 |
| P31 | C54 | 1.850639 |
| P31 | C43 | 1.842209 |
| P31 | C32 | 1.860992 |
| C32 | C33 | 1.408507 |
| C32 | C41 | 1.410962 |
| C33 | H34 | 1.102137 |
| C33 | C35 | 1.404045 |
| C35 | H36 | 1.100623 |
| C35 | C37 | 1.402287 |
| C37 | C39 | 1.405194 |
| C37 | H38 | 1.100664 |
| C39 | H40 | 1.100700 |
| C39 | C41 | 1.401192 |
| C41 | H42 | 1.099801 |
| C43 | C52 | 1.410229 |
| C43 | C44 | 1.407867 |
| C44 | C46 | 1.404211 |
| C44 | H45 | 1.104749 |
| C46 | H47 | 1.100992 |
| C46 | C48 | 1.402585 |
| C48 | C50 | 1.404234 |
| C48 | H49 | 1.100869 |
| C50 | C52 | 1.400862 |
| C50 | H51 | 1.100315 |
| C52 | H53 | 1.098865 |
| C54 | C63 | 1.431922 |
| C54 | C55 | 1.413096 |
| C55 | C56 | 1.398446 |
| C55 | H62 | 1.099405 |
| C56 | H57 | 1.100020 |
| C56 | C58 | 1.400163 |
| C58 | H59 | 1.100669 |
| C58 | C60 | 1.398747 |
| C60 | H61 | 1.100132 |
| C60 | C63 | 1.418036 |
| C63 | C64 | 1.493118 |
| C64 | C65 | 1.413070 |
| C64 | C73 | 1.429206 |
| C65 | H66 | 1.100666 |
| C65 | C67 | 1.399399 |
| C67 | H68 | 1.099752 |
| C67 | C69 | 1.400864 |
| C69 | H70 | 1.100761 |
| C69 | C71 | 1.399032 |
| C71 | H72 | 1.096333 |
| C71 | C73 | 1.416358 |
| C73 | N74 | 1.407468 |
| N74 | C79 | 1.462543 |
| N74 | C75 | 1.455417 |
| C75 | H76 | 1.109080 |
| C75 | H77 | 1.106739 |
| C75 | H78 | 1.118729 |
| C79 | H82 | 1.103964 |
| C79 | H81 | 1.107664 |
| C79 | H80 | 1.117393 |
Solvation input
| CPCM Dielectric | -0.02068780Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.05749335 | Eh |
| Nuclear Repulsion | 6577.51461557 | Eh |
| Electronic Energy | -8890.57210892 | Eh |
| One Electron Energy | -16319.59933613 | Eh |
| Two Electron Energy | 7429.02722721 | Eh |
| Potential Energy | -4538.73026539 | Eh |
| Kinetic Energy | 2225.67277204 | Eh |
| Virial Ratio | 2.03926216 | |
| MP2 Energy | -2316.73419067 | Eh |
| Dispersion correction | -0.088321263 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.87721 | 52.65102 | -0.22619 |
| y | 99.97744 | -96.97510 | 3.00234 |
| z | -50.94513 | 50.00098 | -0.94414 |
| μ [Debye] | 8.02041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.05749335 | Eh |
| CPCM Dielectric | -0.0206878 | Eh |
| Nuclear Repulsion | 6577.51461557 | Eh |
| MP2 Energy | -2316.73419067 | Eh |
| Dispersion correction | -0.088321263 | Eh |
Report data
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