GENERAL INFO
| Title: | /3c-phdavephos/3c-phdavephos-03-c1 3c-phdavephos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1417 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H35BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.260062 |
| Pd1 | O4 | 2.107839 |
| Pd1 | O2 | 1.983138 |
| Pd1 | C10 | 2.359905 |
| Pd1 | C9 | 2.247447 |
| O2 | H3 | 0.976733 |
| O4 | H6 | 0.980481 |
| O4 | B7 | 1.593604 |
| O5 | H27 | 0.972981 |
| O5 | B7 | 1.446071 |
| B7 | O8 | 1.435159 |
| B7 | C9 | 1.655248 |
| O8 | H26 | 0.971344 |
| C9 | C10 | 1.423903 |
| C9 | C11 | 1.445035 |
| C10 | H21 | 1.104419 |
| C10 | C14 | 1.444103 |
| C11 | H19 | 1.100524 |
| C11 | C12 | 1.376590 |
| C12 | H20 | 1.102553 |
| C12 | C13 | 1.438323 |
| C13 | C14 | 1.435282 |
| C13 | C18 | 1.419406 |
| C14 | C15 | 1.419521 |
| C15 | H24 | 1.101111 |
| C15 | C16 | 1.392041 |
| C16 | C17 | 1.415053 |
| C16 | H25 | 1.100418 |
| C17 | C18 | 1.391483 |
| C17 | H22 | 1.100593 |
| C18 | H23 | 1.101249 |
| P28 | C29 | 1.846024 |
| P28 | C40 | 1.860948 |
| P28 | C51 | 1.852405 |
| C29 | C38 | 1.410642 |
| C29 | C30 | 1.414982 |
| C30 | C32 | 1.401845 |
| C30 | H31 | 1.099962 |
| C32 | H33 | 1.100691 |
| C32 | C34 | 1.404989 |
| C34 | C36 | 1.401934 |
| C34 | H35 | 1.100798 |
| C36 | C38 | 1.404083 |
| C36 | H37 | 1.100326 |
| C38 | H39 | 1.103601 |
| C40 | C49 | 1.411472 |
| C40 | C41 | 1.413204 |
| C41 | C43 | 1.402729 |
| C41 | H42 | 1.096753 |
| C43 | H44 | 1.100072 |
| C43 | C45 | 1.402375 |
| C45 | C47 | 1.403732 |
| C45 | H46 | 1.100738 |
| C47 | H48 | 1.100563 |
| C47 | C49 | 1.402749 |
| C49 | H50 | 1.097528 |
| C51 | C60 | 1.424966 |
| C51 | C52 | 1.413265 |
| C52 | H59 | 1.097229 |
| C52 | C53 | 1.398957 |
| C53 | C55 | 1.402309 |
| C53 | H54 | 1.100217 |
| C55 | C57 | 1.398110 |
| C55 | H56 | 1.100519 |
| C57 | H58 | 1.099360 |
| C57 | C60 | 1.412770 |
| C60 | C61 | 1.489722 |
| C61 | C62 | 1.431897 |
| C61 | C78 | 1.407645 |
| C62 | N63 | 1.403877 |
| C62 | C72 | 1.417698 |
| N63 | C68 | 1.447629 |
| N63 | C64 | 1.456232 |
| C64 | H66 | 1.110502 |
| C64 | H65 | 1.116690 |
| C64 | H67 | 1.101909 |
| C68 | H69 | 1.107318 |
| C68 | H70 | 1.109243 |
| C68 | H71 | 1.119622 |
| C72 | C74 | 1.401382 |
| C72 | H73 | 1.097900 |
| C74 | C75 | 1.401456 |
| C74 | H77 | 1.100963 |
| C75 | H76 | 1.099506 |
| C75 | C78 | 1.401379 |
| C78 | H79 | 1.096977 |
Solvation input
| CPCM Dielectric | -0.02258603Eh |
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 | -2236.81576022 | Eh |
| Nuclear Repulsion | 6335.87333487 | Eh |
| Electronic Energy | -8572.68909510 | Eh |
| One Electron Energy | -15731.00304327 | Eh |
| Two Electron Energy | 7158.31394818 | Eh |
| Potential Energy | -4386.44661966 | Eh |
| Kinetic Energy | 2149.63085944 | Eh |
| Virial Ratio | 2.04055808 | |
| MP2 Energy | -2240.37128151 | Eh |
| Dispersion correction | -0.087576025 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.32997 | -24.90206 | 0.42791 |
| y | -156.44084 | 151.78296 | -4.65788 |
| z | 19.44432 | -18.94697 | 0.49735 |
| μ [Debye] | 11.95626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.81576022 | Eh |
| CPCM Dielectric | -0.02258603 | Eh |
| Nuclear Repulsion | 6335.87333487 | Eh |
| MP2 Energy | -2240.37128151 | Eh |
| Dispersion correction | -0.087576025 | Eh |
Report data
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