GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-23-ts-c5-c6 2j-ptbu3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1628 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.312336 |
| Pd1 | O27 | 2.051921 |
| Pd1 | C10 | 2.235053 |
| Pd1 | O2 | 2.160500 |
| O2 | H3 | 0.995390 |
| O2 | B4 | 1.520185 |
| B4 | O5 | 1.421714 |
| B4 | O6 | 1.457113 |
| B4 | O7 | 1.551732 |
| O5 | H29 | 0.971916 |
| O6 | H30 | 0.973504 |
| O7 | H9 | 0.976511 |
| O7 | H8 | 1.299318 |
| H8 | C10 | 1.362258 |
| C10 | C11 | 1.404326 |
| C10 | C12 | 1.437532 |
| C11 | C15 | 1.425534 |
| C11 | H22 | 1.102962 |
| C12 | C13 | 1.382861 |
| C12 | H20 | 1.101949 |
| C13 | H21 | 1.101985 |
| C13 | C14 | 1.428357 |
| C14 | C15 | 1.443923 |
| C14 | C19 | 1.424028 |
| C15 | C16 | 1.426469 |
| C16 | H25 | 1.101325 |
| C16 | C17 | 1.386857 |
| C17 | C18 | 1.421497 |
| C17 | H26 | 1.100493 |
| C18 | H23 | 1.100721 |
| C18 | C19 | 1.388356 |
| C19 | H24 | 1.101348 |
| O27 | H28 | 0.990619 |
| P31 | C32 | 1.950658 |
| P31 | C45 | 1.939153 |
| P31 | C58 | 1.947119 |
| C32 | C41 | 1.542285 |
| C32 | C37 | 1.539067 |
| C32 | C33 | 1.545248 |
| C33 | H34 | 1.104594 |
| C33 | H35 | 1.111071 |
| C33 | H36 | 1.107724 |
| C37 | H40 | 1.106252 |
| C37 | H39 | 1.105486 |
| C37 | H38 | 1.110813 |
| C41 | H44 | 1.105734 |
| C41 | H42 | 1.110915 |
| C41 | H43 | 1.107982 |
| C45 | C46 | 1.540705 |
| C45 | C50 | 1.541246 |
| C45 | C54 | 1.540461 |
| C46 | H49 | 1.100837 |
| C46 | H48 | 1.106065 |
| C46 | H47 | 1.111122 |
| C50 | H52 | 1.110269 |
| C50 | H51 | 1.108101 |
| C50 | H53 | 1.104659 |
| C54 | H57 | 1.104371 |
| C54 | H56 | 1.105090 |
| C54 | H55 | 1.111069 |
| C58 | C63 | 1.546758 |
| C58 | C67 | 1.541057 |
| C58 | C59 | 1.541788 |
| C59 | H61 | 1.104365 |
| C59 | H62 | 1.105177 |
| C59 | H60 | 1.110131 |
| C63 | H65 | 1.108584 |
| C63 | H64 | 1.103059 |
| C63 | H66 | 1.101166 |
| C67 | H69 | 1.102988 |
| C67 | H68 | 1.111307 |
| C67 | H70 | 1.105978 |
Solvation input
| CPCM Dielectric | -0.01496857Eh |
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 | -1728.28907462 | Eh |
| Nuclear Repulsion | 3932.08906960 | Eh |
| Electronic Energy | -5660.37814423 | Eh |
| One Electron Energy | -10248.71240278 | Eh |
| Two Electron Energy | 4588.33425855 | Eh |
| Potential Energy | -3371.64283133 | Eh |
| Kinetic Energy | 1643.35375671 | Eh |
| Virial Ratio | 2.05168414 | |
| MP2 Energy | -1730.99352245 | Eh |
| Dispersion correction | -0.063116335 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.25791 | 19.50477 | -0.75313 |
| y | 78.32061 | -75.57003 | 2.75057 |
| z | 55.06367 | -53.03516 | 2.02851 |
| μ [Debye] | 8.89547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.28907462 | Eh |
| CPCM Dielectric | -0.01496857 | Eh |
| Nuclear Repulsion | 3932.0890696 | Eh |
| MP2 Energy | -1730.99352245 | Eh |
| Dispersion correction | -0.063116335 | Eh |
Report data
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