GENERAL INFO
| Title: | /3a-pph3/3a-pph3-25-ts-t5-t6/3a-pph3-25-ts-t5-t6-orcasp 3a-pph3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5168 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.161514 |
| Pd1 | O27 | 1.991132 |
| Pd1 | O2 | 2.111714 |
| Pd1 | P31 | 2.289494 |
| O2 | B4 | 1.533962 |
| O2 | H3 | 0.978867 |
| B4 | O6 | 1.422337 |
| B4 | O7 | 1.549264 |
| B4 | O5 | 1.442726 |
| O5 | H30 | 0.972509 |
| O6 | H29 | 0.971811 |
| O7 | H8 | 1.274522 |
| O7 | H9 | 0.977187 |
| H8 | C10 | 1.407551 |
| C10 | C12 | 1.435635 |
| C10 | C11 | 1.401314 |
| C11 | H22 | 1.103491 |
| C11 | C15 | 1.424368 |
| C12 | C13 | 1.385327 |
| C12 | H20 | 1.101389 |
| C13 | H21 | 1.102026 |
| C13 | C14 | 1.427365 |
| C14 | C19 | 1.424981 |
| C14 | C15 | 1.444797 |
| C15 | C16 | 1.427288 |
| C16 | C17 | 1.386533 |
| C16 | H25 | 1.101469 |
| C17 | C18 | 1.422001 |
| C17 | H26 | 1.100613 |
| C18 | H23 | 1.100732 |
| C18 | C19 | 1.387744 |
| C19 | H24 | 1.101414 |
| O27 | H28 | 0.977985 |
| P31 | C43 | 1.838976 |
| P31 | C54 | 1.834052 |
| P31 | C32 | 1.831373 |
| C32 | C41 | 1.408052 |
| C32 | C33 | 1.412770 |
| C33 | C35 | 1.402300 |
| C33 | H34 | 1.103850 |
| C35 | H36 | 1.100828 |
| C35 | C37 | 1.405073 |
| C37 | C39 | 1.403318 |
| C37 | H38 | 1.100827 |
| C39 | C41 | 1.403434 |
| C39 | H40 | 1.100669 |
| C41 | H42 | 1.100037 |
| C43 | C52 | 1.407843 |
| C43 | C44 | 1.414900 |
| C44 | H45 | 1.102188 |
| C44 | C46 | 1.402834 |
| C46 | H47 | 1.100475 |
| C46 | C48 | 1.404807 |
| C48 | C49 | 1.403204 |
| C48 | H51 | 1.100308 |
| C49 | H50 | 1.100650 |
| C49 | C52 | 1.403610 |
| C52 | H53 | 1.099293 |
| C54 | C55 | 1.410697 |
| C54 | C63 | 1.410693 |
| C55 | C57 | 1.402828 |
| C55 | H56 | 1.106530 |
| C57 | H58 | 1.100864 |
| C57 | C59 | 1.404637 |
| C59 | H60 | 1.100941 |
| C59 | C61 | 1.404671 |
| C61 | C63 | 1.403019 |
| C61 | H62 | 1.100772 |
| C63 | H64 | 1.100586 |
Solvation input
| CPCM Dielectric | -0.01864783Eh |
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 | -1949.21377825 | Eh |
| Nuclear Repulsion | 4375.06738078 | Eh |
| Electronic Energy | -6324.28115903 | Eh |
| One Electron Energy | -11431.42470020 | Eh |
| Two Electron Energy | 5107.14354117 | Eh |
| Potential Energy | -3812.55052345 | Eh |
| Kinetic Energy | 1863.33674520 | Eh |
| Virial Ratio | 2.04608777 | |
| MP2 Energy | -1952.18883676 | Eh |
| Dispersion correction | -0.061451406 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.51201 | -32.90164 | 1.61037 |
| y | -12.25315 | 12.43812 | 0.18497 |
| z | -3.91839 | 3.57396 | -0.34443 |
| μ [Debye] | 4.21215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.21377825 | Eh |
| CPCM Dielectric | -0.01864783 | Eh |
| Nuclear Repulsion | 4375.06738078 | Eh |
| MP2 Energy | -1952.18883676 | Eh |
| Dispersion correction | -0.061451406 | Eh |
Report data
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