GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-15-t2 9d-mejohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/500 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.029179 |
| Pd1 | O2 | 1.977707 |
| Pd1 | O4 | 2.187935 |
| Pd1 | P28 | 2.365684 |
| O2 | H3 | 0.977553 |
| O4 | H6 | 0.982124 |
| O4 | B7 | 1.398967 |
| O5 | B7 | 1.357942 |
| O5 | H27 | 0.986591 |
| B7 | O8 | 1.371217 |
| O8 | H26 | 0.973561 |
| C9 | C10 | 1.397105 |
| C9 | C11 | 1.433099 |
| C10 | C14 | 1.429447 |
| C10 | H21 | 1.103172 |
| C11 | C12 | 1.386925 |
| C11 | H19 | 1.101159 |
| C12 | C13 | 1.426204 |
| C12 | H20 | 1.102625 |
| C13 | C18 | 1.425120 |
| C13 | C14 | 1.442492 |
| C14 | C15 | 1.426219 |
| C15 | H24 | 1.101619 |
| C15 | C16 | 1.387592 |
| C16 | C17 | 1.421409 |
| C16 | H25 | 1.100902 |
| C17 | C18 | 1.387805 |
| C17 | H22 | 1.100756 |
| C18 | H23 | 1.101765 |
| P28 | C50 | 1.850862 |
| P28 | C54 | 1.835622 |
| P28 | C29 | 1.847777 |
| C29 | C30 | 1.420519 |
| C29 | C48 | 1.409747 |
| C30 | C31 | 1.495970 |
| C30 | C42 | 1.409293 |
| C31 | C32 | 1.413650 |
| C31 | C40 | 1.409781 |
| C32 | C33 | 1.402985 |
| C32 | H39 | 1.099611 |
| C33 | C35 | 1.404922 |
| C33 | H34 | 1.099686 |
| C35 | C37 | 1.407341 |
| C35 | H36 | 1.100447 |
| C37 | H38 | 1.100599 |
| C37 | C40 | 1.407609 |
| C40 | H41 | 1.100817 |
| C42 | H43 | 1.100731 |
| C42 | C44 | 1.402022 |
| C44 | H45 | 1.100470 |
| C44 | C46 | 1.401770 |
| C46 | C48 | 1.402134 |
| C46 | H47 | 1.100551 |
| C48 | H49 | 1.099267 |
| C50 | H52 | 1.107930 |
| C50 | H51 | 1.108059 |
| C50 | H53 | 1.106232 |
| C54 | H56 | 1.107254 |
| C54 | H57 | 1.107562 |
| C54 | H55 | 1.107237 |
Solvation input
| CPCM Dielectric | -0.01825710Eh |
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 | -1721.02584373 | Eh |
| Nuclear Repulsion | 3528.02207427 | Eh |
| Electronic Energy | -5249.04791800 | Eh |
| One Electron Energy | -9429.79220290 | Eh |
| Two Electron Energy | 4180.74428490 | Eh |
| Potential Energy | -3357.09117002 | Eh |
| Kinetic Energy | 1636.06532628 | Eh |
| Virial Ratio | 2.05192978 | |
| MP2 Energy | -1723.61401677 | Eh |
| Dispersion correction | -0.054766067 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.68475 | -9.24093 | 2.44382 |
| y | 31.88272 | -30.88162 | 1.00110 |
| z | 12.53172 | -13.77467 | -1.24294 |
| μ [Debye] | 7.41899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1721.02584373 | Eh |
| CPCM Dielectric | -0.0182571 | Eh |
| Nuclear Repulsion | 3528.02207427 | Eh |
| MP2 Energy | -1723.61401677 | Eh |
| Dispersion correction | -0.054766067 | Eh |
Report data
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