GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-orcasp 3l-phdavephos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4346 |
| 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 | 2.219510 |
| Pd1 | O2 | 1.985557 |
| Pd1 | O4 | 2.072614 |
| O2 | H3 | 0.979033 |
| O4 | B7 | 1.575143 |
| O4 | H6 | 0.983393 |
| O5 | B7 | 1.430029 |
| O5 | H26 | 0.973610 |
| B7 | C9 | 1.628323 |
| B7 | O8 | 1.483319 |
| O8 | H27 | 0.973463 |
| C9 | C10 | 1.397104 |
| C9 | C11 | 1.428834 |
| C10 | C14 | 1.428105 |
| C10 | H21 | 1.110307 |
| C11 | C12 | 1.386994 |
| C11 | H19 | 1.101424 |
| C12 | H20 | 1.102678 |
| C12 | C13 | 1.428714 |
| C13 | C14 | 1.441943 |
| C13 | C18 | 1.425983 |
| C14 | C15 | 1.425217 |
| C15 | H24 | 1.101455 |
| C15 | C16 | 1.389064 |
| C16 | H25 | 1.100911 |
| C16 | C17 | 1.421602 |
| C17 | H22 | 1.100787 |
| C17 | C18 | 1.389314 |
| C18 | H23 | 1.101806 |
| P28 | C51 | 1.839941 |
| P28 | C40 | 1.840383 |
| P28 | C29 | 1.833319 |
| C29 | C30 | 1.409826 |
| C29 | C38 | 1.410536 |
| C30 | C32 | 1.402671 |
| C30 | H31 | 1.100675 |
| C32 | C34 | 1.404567 |
| C32 | H33 | 1.100540 |
| C34 | C36 | 1.404104 |
| C34 | H35 | 1.100681 |
| C36 | H37 | 1.100463 |
| C36 | C38 | 1.402888 |
| C38 | H39 | 1.099648 |
| C40 | C41 | 1.409374 |
| C40 | C49 | 1.415413 |
| C41 | H42 | 1.099503 |
| C41 | C43 | 1.403717 |
| C43 | C45 | 1.402810 |
| C43 | H44 | 1.100509 |
| C45 | H46 | 1.100569 |
| C45 | C47 | 1.405129 |
| C47 | H48 | 1.100659 |
| C47 | C49 | 1.401577 |
| C49 | H50 | 1.098628 |
| C51 | C52 | 1.413720 |
| C51 | C60 | 1.421844 |
| C52 | C53 | 1.399692 |
| C52 | H59 | 1.099436 |
| C53 | H54 | 1.100271 |
| C53 | C55 | 1.404628 |
| C55 | H56 | 1.100681 |
| C55 | C57 | 1.399025 |
| C57 | C60 | 1.412512 |
| C57 | H58 | 1.100002 |
| C60 | C61 | 1.489048 |
| C61 | C62 | 1.409632 |
| C61 | C70 | 1.436159 |
| C62 | H63 | 1.099395 |
| C62 | C64 | 1.403485 |
| C64 | C66 | 1.406322 |
| C64 | H65 | 1.099381 |
| C66 | C68 | 1.396105 |
| C66 | H67 | 1.100245 |
| C68 | H69 | 1.096797 |
| C68 | C70 | 1.421575 |
| C70 | N71 | 1.386377 |
| N71 | C76 | 1.451268 |
| N71 | C72 | 1.457074 |
| C72 | H73 | 1.113362 |
| C72 | H74 | 1.104243 |
| C72 | H75 | 1.109939 |
| C76 | H79 | 1.107898 |
| C76 | H77 | 1.113845 |
| C76 | H78 | 1.108729 |
Solvation input
| CPCM Dielectric | -0.01918729Eh |
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 | -2236.82421914 | Eh |
| Nuclear Repulsion | 6237.62967380 | Eh |
| Electronic Energy | -8474.45389294 | Eh |
| One Electron Energy | -15535.57944303 | Eh |
| Two Electron Energy | 7061.12555008 | Eh |
| Potential Energy | -4386.53393011 | Eh |
| Kinetic Energy | 2149.70971096 | Eh |
| Virial Ratio | 2.04052385 | |
| MP2 Energy | -2240.36527124 | Eh |
| Dispersion correction | -0.085607389 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.43854 | -1.42765 | -2.86619 |
| y | -40.77008 | 40.45408 | -0.31600 |
| z | -73.74920 | 71.99174 | -1.75746 |
| μ [Debye] | 8.58344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.82421914 | Eh |
| CPCM Dielectric | -0.01918729 | Eh |
| Nuclear Repulsion | 6237.6296738 | Eh |
| MP2 Energy | -2240.36527124 | Eh |
| Dispersion correction | -0.085607389 | Eh |
Report data
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