GENERAL INFO
| Title: | /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-orcasp 3a-pph3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5192 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.984825 |
| Pd1 | O4 | 2.087654 |
| Pd1 | C10 | 2.342213 |
| Pd1 | C9 | 2.297177 |
| Pd1 | P28 | 2.269462 |
| O2 | H3 | 0.979032 |
| O4 | H6 | 0.979591 |
| O4 | B7 | 1.599411 |
| O5 | H27 | 0.971110 |
| O5 | B7 | 1.432809 |
| B7 | O8 | 1.451047 |
| B7 | C9 | 1.648000 |
| O8 | H26 | 0.972617 |
| C9 | C11 | 1.441234 |
| C9 | C10 | 1.422167 |
| C10 | H21 | 1.104152 |
| C10 | C14 | 1.441347 |
| C11 | C12 | 1.378839 |
| C11 | H19 | 1.100640 |
| C12 | C13 | 1.436669 |
| C12 | H20 | 1.102168 |
| C13 | C18 | 1.423067 |
| C13 | C14 | 1.438781 |
| C14 | C15 | 1.419744 |
| C15 | H24 | 1.101230 |
| C15 | C16 | 1.390640 |
| C16 | H25 | 1.100552 |
| C16 | C17 | 1.417651 |
| C17 | C18 | 1.390041 |
| C17 | H22 | 1.100530 |
| C18 | H23 | 1.101364 |
| P28 | C40 | 1.836552 |
| P28 | C29 | 1.829327 |
| P28 | C51 | 1.831456 |
| C29 | C30 | 1.407755 |
| C29 | C38 | 1.413304 |
| C30 | C32 | 1.403675 |
| C30 | H31 | 1.100177 |
| C32 | H33 | 1.100631 |
| C32 | C34 | 1.403337 |
| C34 | H35 | 1.100839 |
| C34 | C36 | 1.405449 |
| C36 | C38 | 1.402135 |
| C36 | H37 | 1.100772 |
| C38 | H39 | 1.106143 |
| C40 | C49 | 1.413489 |
| C40 | C41 | 1.408636 |
| C41 | C43 | 1.404084 |
| C41 | H42 | 1.099685 |
| C43 | H44 | 1.100496 |
| C43 | C45 | 1.403074 |
| C45 | C46 | 1.405475 |
| C45 | H48 | 1.100475 |
| C46 | C49 | 1.401126 |
| C46 | H47 | 1.100347 |
| C49 | H50 | 1.101525 |
| C51 | C52 | 1.411655 |
| C51 | C60 | 1.410951 |
| C52 | C54 | 1.402960 |
| C52 | H53 | 1.104591 |
| C54 | C56 | 1.404596 |
| C54 | H55 | 1.100768 |
| C56 | C58 | 1.404385 |
| C56 | H57 | 1.100888 |
| C58 | C60 | 1.402768 |
| C58 | H59 | 1.100695 |
| C60 | H61 | 1.100481 |
Solvation input
| CPCM Dielectric | -0.01822042Eh |
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 | -1872.97241849 | Eh |
| Nuclear Repulsion | 4220.38833641 | Eh |
| Electronic Energy | -6093.36075489 | Eh |
| One Electron Energy | -11017.21679993 | Eh |
| Two Electron Energy | 4923.85604504 | Eh |
| Potential Energy | -3660.30934878 | Eh |
| Kinetic Energy | 1787.33693030 | Eh |
| Virial Ratio | 2.04791234 | |
| MP2 Energy | -1875.82526128 | Eh |
| Dispersion correction | -0.061264692 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.93401 | -56.37370 | 1.56031 |
| y | -24.03670 | 24.55452 | 0.51782 |
| z | -16.82119 | 16.02709 | -0.79410 |
| μ [Debye] | 4.64065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.97241849 | Eh |
| CPCM Dielectric | -0.01822042 | Eh |
| Nuclear Repulsion | 4220.38833641 | Eh |
| MP2 Energy | -1875.82526128 | Eh |
| Dispersion correction | -0.061264692 | Eh |
Report data
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