GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-01-rxt/3d-pcpt3-01-rxt-orcasp 3d-pcpt3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4962 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.184855 |
| Pd1 | P28 | 2.218334 |
| Pd1 | O7 | 1.990531 |
| Pd1 | O6 | 2.110467 |
| O2 | H4 | 0.976765 |
| O2 | B5 | 1.531317 |
| O3 | H27 | 0.970485 |
| O3 | B5 | 1.429313 |
| B5 | C9 | 1.611247 |
| B5 | O6 | 1.570354 |
| O6 | H26 | 0.978634 |
| O7 | H8 | 0.979526 |
| C9 | C11 | 1.432180 |
| C9 | C10 | 1.393450 |
| C10 | H21 | 1.102171 |
| C10 | C14 | 1.425779 |
| C11 | C12 | 1.386373 |
| C11 | H19 | 1.102304 |
| C12 | C13 | 1.426427 |
| C12 | H20 | 1.102168 |
| C13 | C14 | 1.443025 |
| C13 | C18 | 1.425884 |
| C14 | C15 | 1.426372 |
| C15 | C16 | 1.387110 |
| C15 | H24 | 1.101605 |
| C16 | H25 | 1.100791 |
| C16 | C17 | 1.422125 |
| C17 | H22 | 1.100806 |
| C17 | C18 | 1.387674 |
| C18 | H23 | 1.101746 |
| P28 | C57 | 1.855320 |
| P28 | C43 | 1.846925 |
| P28 | C29 | 1.859078 |
| C29 | H42 | 1.111772 |
| C29 | C30 | 1.552572 |
| C29 | C39 | 1.566299 |
| C30 | H38 | 1.108267 |
| C30 | C31 | 1.534935 |
| C30 | H37 | 1.111737 |
| C31 | H33 | 1.112666 |
| C31 | C34 | 1.532911 |
| C31 | H32 | 1.108945 |
| C34 | H36 | 1.110493 |
| C34 | C39 | 1.540559 |
| C34 | H35 | 1.107649 |
| C39 | H40 | 1.108555 |
| C39 | H41 | 1.107372 |
| C43 | C54 | 1.555354 |
| C43 | H44 | 1.107282 |
| C43 | C45 | 1.559902 |
| C45 | C47 | 1.539878 |
| C45 | H53 | 1.109541 |
| C45 | H46 | 1.109406 |
| C47 | H52 | 1.112351 |
| C47 | C49 | 1.535012 |
| C47 | H48 | 1.108531 |
| C49 | H51 | 1.108621 |
| C49 | H50 | 1.111786 |
| C49 | C54 | 1.537439 |
| C54 | H56 | 1.108191 |
| C54 | H55 | 1.106376 |
| C57 | H58 | 1.112521 |
| C57 | C68 | 1.547513 |
| C57 | C59 | 1.560584 |
| C59 | H60 | 1.108752 |
| C59 | C62 | 1.551051 |
| C59 | H61 | 1.108197 |
| C62 | H67 | 1.107960 |
| C62 | H63 | 1.108547 |
| C62 | C64 | 1.536336 |
| C64 | C68 | 1.533383 |
| C64 | H65 | 1.112250 |
| C64 | H66 | 1.108584 |
| C68 | H70 | 1.108843 |
| C68 | H69 | 1.107270 |
Solvation input
| CPCM Dielectric | -0.01335586Eh |
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 | -1766.10382121 | Eh |
| Nuclear Repulsion | 4130.39444182 | Eh |
| Electronic Energy | -5896.49826303 | Eh |
| One Electron Energy | -10693.43105532 | Eh |
| Two Electron Energy | 4796.93279229 | Eh |
| Potential Energy | -3447.05398544 | Eh |
| Kinetic Energy | 1680.95016423 | Eh |
| Virial Ratio | 2.05065805 | |
| MP2 Energy | -1768.85942617 | Eh |
| Dispersion correction | -0.062884190 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.12241 | 35.41672 | 0.29432 |
| y | -101.60751 | 99.35975 | -2.24776 |
| z | -53.69788 | 54.63144 | 0.93356 |
| μ [Debye] | 6.23159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.10382121 | Eh |
| CPCM Dielectric | -0.01335586 | Eh |
| Nuclear Repulsion | 4130.39444182 | Eh |
| MP2 Energy | -1768.85942617 | Eh |
| Dispersion correction | -0.062884190 | Eh |
Report data
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