GENERAL INFO
| Title: | /2c-pph3/2c-pph3-09-c3 2c-pph3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2082 |
| 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 | C7 | 1.974905 |
| Pd1 | O4 | 2.059091 |
| Pd1 | O2 | 2.254792 |
| Pd1 | P24 | 2.252307 |
| O2 | H3 | 0.976850 |
| O2 | H6 | 1.060443 |
| O4 | H5 | 0.976005 |
| C7 | C9 | 1.428350 |
| C7 | C8 | 1.390751 |
| C8 | H19 | 1.101628 |
| C8 | C12 | 1.426104 |
| C9 | C10 | 1.388914 |
| C9 | H17 | 1.101419 |
| C10 | H18 | 1.102276 |
| C10 | C11 | 1.424651 |
| C11 | C12 | 1.443229 |
| C11 | C16 | 1.425770 |
| C12 | C13 | 1.426671 |
| C13 | H22 | 1.101443 |
| C13 | C14 | 1.386837 |
| C14 | H23 | 1.100969 |
| C14 | C15 | 1.422186 |
| C15 | C16 | 1.387476 |
| C15 | H20 | 1.100732 |
| C16 | H21 | 1.101836 |
| P24 | C25 | 1.834874 |
| P24 | C36 | 1.843606 |
| P24 | C47 | 1.838757 |
| C25 | C34 | 1.411630 |
| C25 | C26 | 1.407885 |
| C26 | C28 | 1.404025 |
| C26 | H27 | 1.100090 |
| C28 | H29 | 1.100531 |
| C28 | C30 | 1.402156 |
| C30 | H31 | 1.100163 |
| C30 | C32 | 1.404660 |
| C32 | H33 | 1.100026 |
| C32 | C34 | 1.400064 |
| C34 | H35 | 1.100107 |
| C36 | C45 | 1.408915 |
| C36 | C37 | 1.410784 |
| C37 | C39 | 1.403250 |
| C37 | H38 | 1.103241 |
| C39 | H40 | 1.100618 |
| C39 | C41 | 1.404168 |
| C41 | C42 | 1.404699 |
| C41 | H44 | 1.100675 |
| C42 | C45 | 1.402899 |
| C42 | H43 | 1.100670 |
| C45 | H46 | 1.100595 |
| C47 | C56 | 1.409924 |
| C47 | C48 | 1.411842 |
| C48 | C50 | 1.402391 |
| C48 | H49 | 1.102779 |
| C50 | C52 | 1.404821 |
| C50 | H51 | 1.100659 |
| C52 | H53 | 1.100746 |
| C52 | C54 | 1.403764 |
| C54 | H55 | 1.100750 |
| C54 | C56 | 1.403778 |
| C56 | H57 | 1.100484 |
Solvation input
| CPCM Dielectric | -0.01809631Eh |
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 | -1697.33568007 | Eh |
| Nuclear Repulsion | 3642.39717229 | Eh |
| Electronic Energy | -5339.73285237 | Eh |
| One Electron Energy | -9620.62118043 | Eh |
| Two Electron Energy | 4280.88832807 | Eh |
| Potential Energy | -3309.54889345 | Eh |
| Kinetic Energy | 1612.21321338 | Eh |
| Virial Ratio | 2.05279852 | |
| MP2 Energy | -1699.94284146 | Eh |
| Dispersion correction | -0.058939212 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.07309 | -31.25169 | 1.82139 |
| y | -40.40462 | 38.50336 | -1.90127 |
| z | -128.70704 | 127.49020 | -1.21684 |
| μ [Debye] | 7.37253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.33568007 | Eh |
| CPCM Dielectric | -0.01809631 | Eh |
| Nuclear Repulsion | 3642.39717229 | Eh |
| MP2 Energy | -1699.94284146 | Eh |
| Dispersion correction | -0.058939212 | Eh |
Report data
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