GENERAL INFO
| Title: | /3a-pph3/3a-pph3-18-t3-boh3/3a-pph3-18-t3-boh3-orcasp 3a-pph3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5182 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.018221 |
| Pd1 | O2 | 1.998510 |
| Pd1 | O4 | 2.188991 |
| Pd1 | P31 | 2.396181 |
| O2 | H3 | 0.978995 |
| O4 | H6 | 0.980069 |
| O4 | H5 | 0.986699 |
| O7 | H8 | 0.989320 |
| O7 | B9 | 1.394010 |
| B9 | O11 | 1.365649 |
| B9 | O10 | 1.381845 |
| O10 | H29 | 0.973181 |
| O11 | H30 | 1.010898 |
| C12 | C14 | 1.431234 |
| C12 | C13 | 1.395230 |
| C13 | C17 | 1.428312 |
| C13 | H24 | 1.102839 |
| C14 | H22 | 1.102806 |
| C14 | C15 | 1.389445 |
| C15 | H23 | 1.102327 |
| C15 | C16 | 1.425213 |
| C16 | C21 | 1.425960 |
| C16 | C17 | 1.443101 |
| C17 | C18 | 1.426606 |
| C18 | C19 | 1.386932 |
| C18 | H27 | 1.101327 |
| C19 | C20 | 1.422008 |
| C19 | H28 | 1.100764 |
| C20 | C21 | 1.387077 |
| C20 | H25 | 1.100676 |
| C21 | H26 | 1.101608 |
| P31 | C32 | 1.830975 |
| P31 | C54 | 1.834052 |
| P31 | C43 | 1.842270 |
| C32 | C41 | 1.412181 |
| C32 | C33 | 1.407689 |
| C33 | H34 | 1.098963 |
| C33 | C35 | 1.402706 |
| C35 | C37 | 1.402901 |
| C35 | H36 | 1.100120 |
| C37 | H38 | 1.100767 |
| C37 | C39 | 1.404027 |
| C39 | H40 | 1.100257 |
| C39 | C41 | 1.400119 |
| C41 | H42 | 1.099781 |
| C43 | C44 | 1.409519 |
| C43 | C52 | 1.419323 |
| C44 | H45 | 1.100047 |
| C44 | C46 | 1.404048 |
| C46 | H47 | 1.100728 |
| C46 | C48 | 1.403456 |
| C48 | C49 | 1.404956 |
| C48 | H51 | 1.100483 |
| C49 | H50 | 1.100812 |
| C49 | C52 | 1.405205 |
| C52 | H53 | 1.105988 |
| C54 | C55 | 1.409292 |
| C54 | C63 | 1.410409 |
| C55 | C57 | 1.403347 |
| C55 | H56 | 1.102421 |
| C57 | C59 | 1.403818 |
| C57 | H58 | 1.100465 |
| C59 | H60 | 1.100694 |
| C59 | C61 | 1.405417 |
| C61 | H62 | 1.100685 |
| C61 | C63 | 1.402194 |
| C63 | H64 | 1.100929 |
Solvation input
| CPCM Dielectric | -0.01985106Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1949.25450188 | Eh |
| Nuclear Repulsion | 4363.08496900 | Eh |
| Electronic Energy | -6312.33947088 | Eh |
| One Electron Energy | -11406.46115192 | Eh |
| Two Electron Energy | 5094.12168104 | Eh |
| Potential Energy | -3812.64872702 | Eh |
| Kinetic Energy | 1863.39422514 | Eh |
| Virial Ratio | 2.04607735 | |
| MP2 Energy | -1952.22641984 | Eh |
| Dispersion correction | -0.062185713 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.04692 | -39.03250 | 2.01442 |
| y | -30.19695 | 29.92357 | -0.27338 |
| z | -30.26991 | 32.83468 | 2.56477 |
| μ [Debye] | 8.31859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.25450188 | Eh |
| CPCM Dielectric | -0.01985106 | Eh |
| Nuclear Repulsion | 4363.084969 | Eh |
| MP2 Energy | -1952.22641984 | Eh |
| Dispersion correction | -0.062185713 | Eh |
Report data
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