GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-04-ts-c1-c2/3l-phdavephos-04-ts-c1-c2-orcasp 3l-phdavephos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4362 |
| 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 | O4 | 2.118949 |
| Pd1 | O2 | 1.998211 |
| Pd1 | P28 | 2.229633 |
| Pd1 | C9 | 2.189173 |
| O2 | H3 | 0.976447 |
| O4 | H6 | 0.979358 |
| O4 | B7 | 1.507484 |
| O5 | H27 | 0.973262 |
| O5 | B7 | 1.426298 |
| B7 | O8 | 1.418100 |
| B7 | C9 | 1.873200 |
| O8 | H26 | 0.971560 |
| C9 | C10 | 1.406453 |
| C9 | C11 | 1.437289 |
| C10 | H21 | 1.104105 |
| C10 | C14 | 1.423847 |
| C11 | H19 | 1.100103 |
| C11 | C12 | 1.382313 |
| C12 | C13 | 1.428830 |
| C12 | H20 | 1.102277 |
| C13 | C18 | 1.422848 |
| C13 | C14 | 1.443078 |
| C14 | C15 | 1.425906 |
| C15 | C16 | 1.387019 |
| C15 | H24 | 1.101405 |
| C16 | C17 | 1.421075 |
| C16 | H25 | 1.100478 |
| C17 | C18 | 1.388905 |
| C17 | H22 | 1.100876 |
| C18 | H23 | 1.101544 |
| P28 | C51 | 1.856322 |
| P28 | C29 | 1.845155 |
| P28 | C40 | 1.856782 |
| C29 | C38 | 1.410712 |
| C29 | C30 | 1.413409 |
| C30 | C32 | 1.402356 |
| C30 | H31 | 1.100115 |
| C32 | H33 | 1.100675 |
| C32 | C34 | 1.404690 |
| C34 | C36 | 1.402756 |
| C34 | H35 | 1.100735 |
| C36 | C38 | 1.403633 |
| C36 | H37 | 1.100433 |
| C38 | H39 | 1.103671 |
| C40 | C49 | 1.411516 |
| C40 | C41 | 1.412831 |
| C41 | C43 | 1.403360 |
| C41 | H42 | 1.097487 |
| C43 | H44 | 1.100223 |
| C43 | C45 | 1.402211 |
| C45 | C47 | 1.404112 |
| C45 | H46 | 1.100824 |
| C47 | H48 | 1.100664 |
| C47 | C49 | 1.402552 |
| C49 | H50 | 1.097750 |
| C51 | C60 | 1.424978 |
| C51 | C52 | 1.412262 |
| C52 | H59 | 1.096819 |
| C52 | C53 | 1.400212 |
| C53 | C55 | 1.401008 |
| C53 | H54 | 1.099580 |
| C55 | C57 | 1.398957 |
| C55 | H56 | 1.100318 |
| C57 | H58 | 1.099575 |
| C57 | C60 | 1.411918 |
| C60 | C61 | 1.491449 |
| C61 | C62 | 1.431298 |
| C61 | C78 | 1.407082 |
| C62 | N63 | 1.405828 |
| C62 | C72 | 1.417091 |
| N63 | C68 | 1.447531 |
| N63 | C64 | 1.455960 |
| C64 | H65 | 1.116982 |
| C64 | H67 | 1.102170 |
| C64 | H66 | 1.110236 |
| C68 | H69 | 1.107412 |
| C68 | H70 | 1.109307 |
| C68 | H71 | 1.119926 |
| C72 | C74 | 1.401689 |
| C72 | H73 | 1.097932 |
| C74 | H77 | 1.101040 |
| C74 | C75 | 1.400829 |
| C75 | C78 | 1.401537 |
| C75 | H76 | 1.099175 |
| C78 | H79 | 1.098982 |
Solvation input
| CPCM Dielectric | -0.02223415Eh |
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 | -2236.81082479 | Eh |
| Nuclear Repulsion | 6286.10670440 | Eh |
| Electronic Energy | -8522.91752919 | Eh |
| One Electron Energy | -15632.04618437 | Eh |
| Two Electron Energy | 7109.12865518 | Eh |
| Potential Energy | -4386.44107125 | Eh |
| Kinetic Energy | 2149.63024646 | Eh |
| Virial Ratio | 2.04055608 | |
| MP2 Energy | -2240.36219277 | Eh |
| Dispersion correction | -0.086818067 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.75718 | -36.74055 | 0.01663 |
| y | -156.48820 | 152.69265 | -3.79555 |
| z | 31.63131 | -30.55898 | 1.07232 |
| μ [Debye] | 10.02524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.81082479 | Eh |
| CPCM Dielectric | -0.02223415 | Eh |
| Nuclear Repulsion | 6286.1067044 | Eh |
| MP2 Energy | -2240.36219277 | Eh |
| Dispersion correction | -0.086818067 | Eh |
Report data
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