GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-16-t2-h2o 2j-ptbu3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1639 |
| 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 | C12 | 2.008191 |
| Pd1 | O7 | 2.025339 |
| Pd1 | O2 | 2.204601 |
| Pd1 | P31 | 2.480468 |
| O2 | H3 | 0.976899 |
| O2 | B4 | 1.427145 |
| B4 | O5 | 1.346247 |
| B4 | O6 | 1.373662 |
| O5 | H29 | 1.007869 |
| O6 | H30 | 0.973686 |
| O7 | H8 | 0.978911 |
| O9 | H10 | 0.973282 |
| O9 | H11 | 1.021360 |
| C12 | C13 | 1.392406 |
| C12 | C14 | 1.430334 |
| C13 | C17 | 1.429625 |
| C13 | H24 | 1.102114 |
| C14 | C15 | 1.388848 |
| C14 | H22 | 1.103108 |
| C15 | H23 | 1.102275 |
| C15 | C16 | 1.425736 |
| C16 | C21 | 1.425713 |
| C16 | C17 | 1.442819 |
| C17 | C18 | 1.426433 |
| C18 | C19 | 1.387353 |
| C18 | H27 | 1.101454 |
| C19 | H28 | 1.100882 |
| C19 | C20 | 1.421704 |
| C20 | H25 | 1.100692 |
| C20 | C21 | 1.387385 |
| C21 | H26 | 1.101672 |
| P31 | C58 | 1.939697 |
| P31 | C45 | 1.948928 |
| P31 | C32 | 1.942677 |
| C32 | C41 | 1.538560 |
| C32 | C37 | 1.546124 |
| C32 | C33 | 1.542336 |
| C33 | H35 | 1.108160 |
| C33 | H34 | 1.105736 |
| C33 | H36 | 1.110664 |
| C37 | H40 | 1.111535 |
| C37 | H39 | 1.102557 |
| C37 | H38 | 1.106462 |
| C41 | H42 | 1.104496 |
| C41 | H44 | 1.111503 |
| C41 | H43 | 1.106813 |
| C45 | C46 | 1.545912 |
| C45 | C54 | 1.537683 |
| C45 | C50 | 1.542071 |
| C46 | H47 | 1.111264 |
| C46 | H49 | 1.103133 |
| C46 | H48 | 1.111817 |
| C50 | H52 | 1.110921 |
| C50 | H53 | 1.105526 |
| C50 | H51 | 1.106007 |
| C54 | H56 | 1.105967 |
| C54 | H57 | 1.111683 |
| C54 | H55 | 1.105711 |
| C58 | C59 | 1.541082 |
| C58 | C67 | 1.538501 |
| C58 | C63 | 1.542808 |
| C59 | H61 | 1.108107 |
| C59 | H62 | 1.105194 |
| C59 | H60 | 1.110608 |
| C63 | H64 | 1.111171 |
| C63 | H66 | 1.101924 |
| C63 | H65 | 1.104967 |
| C67 | H68 | 1.111608 |
| C67 | H70 | 1.106115 |
| C67 | H69 | 1.104720 |
Solvation input
| CPCM Dielectric | -0.01467783Eh |
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 | -1728.34166785 | Eh |
| Nuclear Repulsion | 3854.95522808 | Eh |
| Electronic Energy | -5583.29689594 | Eh |
| One Electron Energy | -10094.73228657 | Eh |
| Two Electron Energy | 4511.43539063 | Eh |
| Potential Energy | -3371.80729968 | Eh |
| Kinetic Energy | 1643.46563183 | Eh |
| Virial Ratio | 2.05164455 | |
| MP2 Energy | -1731.03366107 | Eh |
| Dispersion correction | -0.061630872 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.04943 | 41.85282 | -2.19661 |
| y | 13.82011 | -13.58573 | 0.23438 |
| z | 2.65130 | -1.52284 | 1.12845 |
| μ [Debye] | 6.30522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.34166785 | Eh |
| CPCM Dielectric | -0.01467783 | Eh |
| Nuclear Repulsion | 3854.95522808 | Eh |
| MP2 Energy | -1731.03366107 | Eh |
| Dispersion correction | -0.061630872 | Eh |
Report data
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