GENERAL INFO
| Title: | /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-orcasp 3a-pph3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5188 |
| 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 | 2.025386 |
| Pd1 | O2 | 1.985371 |
| Pd1 | O4 | 2.194592 |
| Pd1 | P28 | 2.370488 |
| O2 | H3 | 0.977966 |
| O4 | H6 | 0.984053 |
| O4 | B7 | 1.409573 |
| O5 | B7 | 1.355159 |
| O5 | H26 | 0.986878 |
| B7 | O8 | 1.370303 |
| O8 | H27 | 0.973468 |
| C9 | C11 | 1.433118 |
| C9 | C10 | 1.397475 |
| C10 | H21 | 1.102608 |
| C10 | C14 | 1.429140 |
| C11 | C12 | 1.388090 |
| C11 | H19 | 1.101492 |
| C12 | H20 | 1.102399 |
| C12 | C13 | 1.425849 |
| C13 | C18 | 1.425714 |
| C13 | C14 | 1.443065 |
| C14 | C15 | 1.426463 |
| C15 | H24 | 1.101601 |
| C15 | C16 | 1.387088 |
| C16 | C17 | 1.421805 |
| C16 | H25 | 1.100860 |
| C17 | H22 | 1.100705 |
| C17 | C18 | 1.387296 |
| C18 | H23 | 1.101600 |
| P28 | C29 | 1.839067 |
| P28 | C51 | 1.835832 |
| P28 | C40 | 1.836095 |
| C29 | C38 | 1.409758 |
| C29 | C30 | 1.417199 |
| C30 | H31 | 1.102408 |
| C30 | C32 | 1.404076 |
| C32 | H33 | 1.100604 |
| C32 | C34 | 1.404434 |
| C34 | H35 | 1.100163 |
| C34 | C36 | 1.403043 |
| C36 | H37 | 1.100577 |
| C36 | C38 | 1.403258 |
| C38 | H39 | 1.100288 |
| C40 | C49 | 1.408852 |
| C40 | C41 | 1.410098 |
| C41 | H42 | 1.100920 |
| C41 | C43 | 1.401631 |
| C43 | H44 | 1.100727 |
| C43 | C45 | 1.405859 |
| C45 | H48 | 1.100825 |
| C45 | C46 | 1.403204 |
| C46 | C49 | 1.403901 |
| C46 | H47 | 1.100514 |
| C49 | H50 | 1.101690 |
| C51 | C52 | 1.411723 |
| C51 | C60 | 1.410118 |
| C52 | C54 | 1.402764 |
| C52 | H53 | 1.106926 |
| C54 | H55 | 1.100854 |
| C54 | C56 | 1.404754 |
| C56 | C58 | 1.404479 |
| C56 | H57 | 1.100890 |
| C58 | H59 | 1.100865 |
| C58 | C60 | 1.403398 |
| C60 | H61 | 1.101057 |
Solvation input
| CPCM Dielectric | -0.01859150Eh |
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 | -1872.99353917 | Eh |
| Nuclear Repulsion | 4048.41632001 | Eh |
| Electronic Energy | -5921.40985918 | Eh |
| One Electron Energy | -10672.73820381 | Eh |
| Two Electron Energy | 4751.32834463 | Eh |
| Potential Energy | -3660.36818271 | Eh |
| Kinetic Energy | 1787.37464354 | Eh |
| Virial Ratio | 2.04790204 | |
| MP2 Energy | -1875.83820099 | Eh |
| Dispersion correction | -0.058932582 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.65784 | 35.17062 | -2.48722 |
| y | 20.34961 | -18.62187 | 1.72774 |
| z | 6.69384 | -6.20571 | 0.48813 |
| μ [Debye] | 7.79700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.99353917 | Eh |
| CPCM Dielectric | -0.0185915 | Eh |
| Nuclear Repulsion | 4048.41632001 | Eh |
| MP2 Energy | -1875.83820099 | Eh |
| Dispersion correction | -0.058932582 | Eh |
Report data
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