GENERAL INFO
| Title: | /3a-pph3/3a-pph3-11-c4/3a-pph3-11-c4-orcasp 3a-pph3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5196 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.272495 |
| Pd1 | C7 | 2.263247 |
| Pd1 | O4 | 2.032520 |
| Pd1 | O2 | 1.970575 |
| Pd1 | P24 | 2.302108 |
| O2 | H3 | 0.988285 |
| O4 | H5 | 0.979089 |
| H6 | C7 | 1.101307 |
| C7 | C8 | 1.418694 |
| C7 | C9 | 1.442440 |
| C8 | C12 | 1.445464 |
| C8 | H19 | 1.099960 |
| C9 | H17 | 1.099641 |
| C9 | C10 | 1.375749 |
| C10 | H18 | 1.100993 |
| C10 | C11 | 1.438821 |
| C11 | C16 | 1.418777 |
| C11 | C12 | 1.435997 |
| C12 | C13 | 1.417573 |
| C13 | C14 | 1.393160 |
| C13 | H22 | 1.101120 |
| C14 | C15 | 1.414452 |
| C14 | H23 | 1.100644 |
| C15 | H20 | 1.100574 |
| C15 | C16 | 1.392124 |
| C16 | H21 | 1.100671 |
| P24 | C47 | 1.842417 |
| P24 | C36 | 1.835396 |
| P24 | C25 | 1.847496 |
| C25 | C34 | 1.408751 |
| C25 | C26 | 1.412883 |
| C26 | H27 | 1.097466 |
| C26 | C28 | 1.400748 |
| C28 | C30 | 1.404404 |
| C28 | H29 | 1.100641 |
| C30 | C32 | 1.402336 |
| C30 | H31 | 1.100799 |
| C32 | C34 | 1.404198 |
| C32 | H33 | 1.100753 |
| C34 | H35 | 1.098911 |
| C36 | C37 | 1.407134 |
| C36 | C45 | 1.412624 |
| C37 | C39 | 1.404238 |
| C37 | H38 | 1.099252 |
| C39 | H40 | 1.100808 |
| C39 | C41 | 1.402708 |
| C41 | C42 | 1.404573 |
| C41 | H44 | 1.100535 |
| C42 | C45 | 1.400335 |
| C42 | H43 | 1.099870 |
| C45 | H46 | 1.101456 |
| C47 | C56 | 1.407952 |
| C47 | C48 | 1.412005 |
| C48 | C50 | 1.401672 |
| C48 | H49 | 1.100818 |
| C50 | H51 | 1.100653 |
| C50 | C52 | 1.405356 |
| C52 | C54 | 1.402939 |
| C52 | H53 | 1.100688 |
| C54 | C56 | 1.403958 |
| C54 | H55 | 1.100560 |
| C56 | H57 | 1.100630 |
Solvation input
| CPCM Dielectric | -0.02004020Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1697.30488120 | Eh |
| Nuclear Repulsion | 3752.50716243 | Eh |
| Electronic Energy | -5449.81204362 | Eh |
| One Electron Energy | -9840.17757379 | Eh |
| Two Electron Energy | 4390.36553017 | Eh |
| Potential Energy | -3309.43999621 | Eh |
| Kinetic Energy | 1612.13511501 | Eh |
| Virial Ratio | 2.05283041 | |
| MP2 Energy | -1699.91929941 | Eh |
| Dispersion correction | -0.060719976 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 108.22135 | -105.35635 | 2.86500 |
| y | -56.02869 | 55.84258 | -0.18611 |
| z | 72.25263 | -69.77963 | 2.47300 |
| μ [Debye] | 9.63157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.3048812 | Eh |
| CPCM Dielectric | -0.0200402 | Eh |
| Nuclear Repulsion | 3752.50716243 | Eh |
| MP2 Energy | -1699.91929941 | Eh |
| Dispersion correction | -0.060719976 | Eh |
Report data
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