GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-18-t3-boh3/3h-ptbu3-18-t3-boh3-orcasp 3h-ptbu3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4630 |
| 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 | 2.014624 |
| Pd1 | O4 | 2.217746 |
| Pd1 | O2 | 2.014339 |
| Pd1 | P31 | 2.472371 |
| O2 | H3 | 0.978951 |
| O4 | H5 | 0.980348 |
| O4 | H6 | 0.986577 |
| O7 | B9 | 1.366553 |
| O7 | H8 | 1.008418 |
| B9 | O10 | 1.394326 |
| B9 | O11 | 1.381023 |
| O10 | H29 | 0.992494 |
| O11 | H30 | 0.973037 |
| C12 | C14 | 1.429593 |
| C12 | C13 | 1.395846 |
| C13 | C17 | 1.430276 |
| C13 | H24 | 1.104017 |
| C14 | C15 | 1.388819 |
| C14 | H22 | 1.102103 |
| C15 | C16 | 1.426245 |
| C15 | H23 | 1.102207 |
| C16 | C17 | 1.442523 |
| C16 | C21 | 1.425774 |
| C17 | C18 | 1.425859 |
| C18 | C19 | 1.387284 |
| C18 | H27 | 1.101376 |
| C19 | H28 | 1.100727 |
| C19 | C20 | 1.421604 |
| C20 | H25 | 1.100598 |
| C20 | C21 | 1.387288 |
| C21 | H26 | 1.101488 |
| P31 | C58 | 1.945289 |
| P31 | C45 | 1.943902 |
| P31 | C32 | 1.935203 |
| C32 | C37 | 1.542508 |
| C32 | C33 | 1.545323 |
| C32 | C41 | 1.539050 |
| C33 | H35 | 1.101884 |
| C33 | H34 | 1.110785 |
| C33 | H36 | 1.102528 |
| C37 | H39 | 1.108014 |
| C37 | H38 | 1.110611 |
| C37 | H40 | 1.105970 |
| C41 | H42 | 1.104758 |
| C41 | H43 | 1.111151 |
| C41 | H44 | 1.106331 |
| C45 | C46 | 1.541862 |
| C45 | C50 | 1.545404 |
| C45 | C54 | 1.539423 |
| C46 | H48 | 1.104496 |
| C46 | H47 | 1.107438 |
| C46 | H49 | 1.110874 |
| C50 | H51 | 1.110373 |
| C50 | H52 | 1.105161 |
| C50 | H53 | 1.111488 |
| C54 | H56 | 1.105707 |
| C54 | H55 | 1.105126 |
| C54 | H57 | 1.111329 |
| C58 | C59 | 1.546736 |
| C58 | C67 | 1.537476 |
| C58 | C63 | 1.542339 |
| C59 | H62 | 1.111172 |
| C59 | H61 | 1.102865 |
| C59 | H60 | 1.110612 |
| C63 | H64 | 1.105610 |
| C63 | H65 | 1.110788 |
| C63 | H66 | 1.106446 |
| C67 | H70 | 1.111448 |
| C67 | H68 | 1.105804 |
| C67 | H69 | 1.105578 |
Solvation input
| CPCM Dielectric | -0.01653229Eh |
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 | -1728.34545107 | Eh |
| Nuclear Repulsion | 3822.97459283 | Eh |
| Electronic Energy | -5551.32004389 | Eh |
| One Electron Energy | -10029.85615944 | Eh |
| Two Electron Energy | 4478.53611555 | Eh |
| Potential Energy | -3371.74923315 | Eh |
| Kinetic Energy | 1643.40378209 | Eh |
| Virial Ratio | 2.05168643 | |
| MP2 Energy | -1731.03974676 | Eh |
| Dispersion correction | -0.060990219 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.39837 | -42.40775 | 1.99061 |
| y | -18.01539 | 20.35640 | 2.34101 |
| z | -19.70137 | 19.02463 | -0.67674 |
| μ [Debye] | 7.99793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.34545107 | Eh |
| CPCM Dielectric | -0.01653229 | Eh |
| Nuclear Repulsion | 3822.97459283 | Eh |
| MP2 Energy | -1731.03974676 | Eh |
| Dispersion correction | -0.060990219 | Eh |
Report data
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