GENERAL INFO
| Title: | /2h-pcy2tbu/2h-pcy2tbu-23-ts-c5-c6 2h-pcy2tbu-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1726 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.269494 |
| Pd1 | O27 | 2.039420 |
| Pd1 | O2 | 2.140880 |
| Pd1 | C10 | 2.178840 |
| O2 | H3 | 0.991841 |
| O2 | B4 | 1.521509 |
| B4 | O6 | 1.456505 |
| B4 | O5 | 1.424341 |
| B4 | O7 | 1.545208 |
| O5 | H29 | 0.972020 |
| O6 | H30 | 0.973452 |
| O7 | H9 | 0.975869 |
| H8 | C10 | 1.331145 |
| C10 | C11 | 1.403504 |
| C10 | C12 | 1.437945 |
| C11 | H22 | 1.102670 |
| C11 | C15 | 1.425152 |
| C12 | H20 | 1.102298 |
| C12 | C13 | 1.383153 |
| C13 | C14 | 1.428518 |
| C13 | H21 | 1.101778 |
| C14 | C15 | 1.444496 |
| C14 | C19 | 1.423943 |
| C15 | C16 | 1.426504 |
| C16 | H25 | 1.101285 |
| C16 | C17 | 1.386962 |
| C17 | C18 | 1.421518 |
| C17 | H26 | 1.100472 |
| C18 | H23 | 1.100648 |
| C18 | C19 | 1.388496 |
| C19 | H24 | 1.101356 |
| O27 | H28 | 0.986569 |
| P31 | C66 | 1.933554 |
| P31 | C49 | 1.869856 |
| P31 | C32 | 1.876533 |
| C32 | C46 | 1.540369 |
| C32 | C33 | 1.539731 |
| C32 | H45 | 1.113481 |
| C33 | H43 | 1.106847 |
| C33 | H44 | 1.108369 |
| C33 | C34 | 1.536626 |
| C34 | C37 | 1.532622 |
| C34 | H35 | 1.110449 |
| C34 | H36 | 1.113872 |
| C37 | H38 | 1.110263 |
| C37 | H39 | 1.111487 |
| C37 | C40 | 1.532248 |
| C40 | H42 | 1.110178 |
| C40 | C46 | 1.534651 |
| C40 | H41 | 1.113990 |
| C46 | H48 | 1.107070 |
| C46 | H47 | 1.105640 |
| C49 | C50 | 1.537887 |
| C49 | H62 | 1.111002 |
| C49 | C63 | 1.544047 |
| C50 | H52 | 1.112127 |
| C50 | H51 | 1.109094 |
| C50 | C53 | 1.537040 |
| C53 | H55 | 1.113093 |
| C53 | H54 | 1.110427 |
| C53 | C56 | 1.533477 |
| C56 | H57 | 1.113919 |
| C56 | H61 | 1.110269 |
| C56 | C58 | 1.533593 |
| C58 | H59 | 1.113232 |
| C58 | H60 | 1.110133 |
| C58 | C63 | 1.534745 |
| C63 | H65 | 1.110195 |
| C63 | H64 | 1.110876 |
| C66 | C67 | 1.543016 |
| C66 | C75 | 1.540015 |
| C66 | C71 | 1.540827 |
| C67 | H68 | 1.107866 |
| C67 | H70 | 1.111052 |
| C67 | H69 | 1.108441 |
| C71 | H72 | 1.107473 |
| C71 | H73 | 1.110783 |
| C71 | H74 | 1.108414 |
| C75 | H78 | 1.110670 |
| C75 | H77 | 1.106496 |
| C75 | H76 | 1.108003 |
Solvation input
| CPCM Dielectric | -0.01472366Eh |
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 | -1882.68923305 | Eh |
| Nuclear Repulsion | 4675.51669265 | Eh |
| Electronic Energy | -6558.20592570 | Eh |
| One Electron Energy | -11940.53984380 | Eh |
| Two Electron Energy | 5382.33391810 | Eh |
| Potential Energy | -3679.80431772 | Eh |
| Kinetic Energy | 1797.11508467 | Eh |
| Virial Ratio | 2.04761751 | |
| MP2 Energy | -1885.67933696 | Eh |
| Dispersion correction | -0.069438718 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11949 | -7.07605 | 1.04343 |
| y | 129.02245 | -125.56126 | 3.46119 |
| z | -8.02580 | 7.96997 | -0.05583 |
| μ [Debye] | 9.18981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.68923305 | Eh |
| CPCM Dielectric | -0.01472366 | Eh |
| Nuclear Repulsion | 4675.51669265 | Eh |
| MP2 Energy | -1885.67933696 | Eh |
| Dispersion correction | -0.069438718 | Eh |
Report data
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