GENERAL INFO
| Title: | /2c-pph3/2c-pph3-05-c2 2c-pph3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2090 |
| 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 | C9 | 1.981777 |
| Pd1 | P28 | 2.230015 |
| Pd1 | O7 | 2.186133 |
| Pd1 | O2 | 2.143790 |
| O2 | B4 | 1.555747 |
| O2 | H3 | 0.975436 |
| B4 | O6 | 1.418732 |
| B4 | O5 | 1.438859 |
| B4 | O7 | 1.555797 |
| O5 | H27 | 0.972353 |
| O6 | H26 | 0.971898 |
| O7 | H8 | 0.976256 |
| C9 | C10 | 1.391676 |
| C9 | C11 | 1.428314 |
| C10 | H21 | 1.101979 |
| C10 | C14 | 1.426439 |
| C11 | H19 | 1.101434 |
| C11 | C12 | 1.388734 |
| C12 | C13 | 1.425505 |
| C12 | H20 | 1.102218 |
| C13 | C18 | 1.425857 |
| C13 | C14 | 1.443103 |
| C14 | C15 | 1.426533 |
| C15 | C16 | 1.386912 |
| C15 | H24 | 1.101398 |
| C16 | H25 | 1.100922 |
| C16 | C17 | 1.422125 |
| C17 | C18 | 1.387507 |
| C17 | H22 | 1.100716 |
| C18 | H23 | 1.101763 |
| P28 | C40 | 1.837981 |
| P28 | C29 | 1.843434 |
| P28 | C51 | 1.830888 |
| C29 | C38 | 1.410422 |
| C29 | C30 | 1.410766 |
| C30 | H31 | 1.103579 |
| C30 | C32 | 1.404565 |
| C32 | C34 | 1.403026 |
| C32 | H33 | 1.100425 |
| C34 | C36 | 1.405543 |
| C34 | H35 | 1.100691 |
| C36 | C38 | 1.401737 |
| C36 | H37 | 1.100641 |
| C38 | H39 | 1.100781 |
| C40 | C49 | 1.409580 |
| C40 | C41 | 1.411853 |
| C41 | H42 | 1.103020 |
| C41 | C43 | 1.401988 |
| C43 | C45 | 1.404939 |
| C43 | H44 | 1.100535 |
| C45 | C46 | 1.403601 |
| C45 | H48 | 1.100666 |
| C46 | C49 | 1.403800 |
| C46 | H47 | 1.100686 |
| C49 | H50 | 1.100515 |
| C51 | C60 | 1.411840 |
| C51 | C52 | 1.408042 |
| C52 | H53 | 1.100199 |
| C52 | C54 | 1.404013 |
| C54 | H55 | 1.100514 |
| C54 | C56 | 1.402298 |
| C56 | H57 | 1.100171 |
| C56 | C58 | 1.404861 |
| C58 | H59 | 1.099973 |
| C58 | C60 | 1.399891 |
| C60 | H61 | 1.100036 |
Solvation input
| CPCM Dielectric | -0.01811979Eh |
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 | -1873.02324330 | Eh |
| Nuclear Repulsion | 4207.48294753 | Eh |
| Electronic Energy | -6080.50619083 | Eh |
| One Electron Energy | -10990.81635619 | Eh |
| Two Electron Energy | 4910.31016536 | Eh |
| Potential Energy | -3660.40697608 | Eh |
| Kinetic Energy | 1787.38373279 | Eh |
| Virial Ratio | 2.04791333 | |
| MP2 Energy | -1875.87801102 | Eh |
| Dispersion correction | -0.062576817 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.87466 | -46.86385 | 0.01081 |
| y | -107.03138 | 103.84851 | -3.18288 |
| z | -9.62252 | 9.94080 | 0.31828 |
| μ [Debye] | 8.13063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1873.0232433 | Eh |
| CPCM Dielectric | -0.01811979 | Eh |
| Nuclear Repulsion | 4207.48294753 | Eh |
| MP2 Energy | -1875.87801102 | Eh |
| Dispersion correction | -0.062576817 | Eh |
Report data
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