GENERAL INFO
| Title: | /9h-pme3/9h-pme3-10-ts-c3-c4 9h-pme3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/280 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H19O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.226934 |
| Pd1 | O2 | 2.016867 |
| Pd1 | O4 | 2.118712 |
| Pd1 | H6 | 1.917130 |
| Pd1 | C7 | 2.177865 |
| O2 | H3 | 0.978717 |
| O4 | H5 | 0.979740 |
| H6 | C7 | 1.314180 |
| C7 | C9 | 1.435041 |
| C7 | C8 | 1.400096 |
| C8 | C12 | 1.424725 |
| C8 | H19 | 1.103097 |
| C9 | C10 | 1.384701 |
| C9 | H17 | 1.101437 |
| C10 | H18 | 1.101902 |
| C10 | C11 | 1.429351 |
| C11 | C12 | 1.444571 |
| C11 | C16 | 1.424513 |
| C12 | C13 | 1.426682 |
| C13 | H22 | 1.101508 |
| C13 | C14 | 1.387033 |
| C14 | C15 | 1.421401 |
| C14 | H23 | 1.100491 |
| C15 | H20 | 1.100673 |
| C15 | C16 | 1.388219 |
| C16 | H21 | 1.101327 |
| P24 | C29 | 1.837275 |
| P24 | C33 | 1.832059 |
| P24 | C25 | 1.833503 |
| C25 | H27 | 1.108910 |
| C25 | H26 | 1.107565 |
| C25 | H28 | 1.107157 |
| C29 | H32 | 1.108776 |
| C29 | H31 | 1.106957 |
| C29 | H30 | 1.107664 |
| C33 | H34 | 1.108660 |
| C33 | H36 | 1.107925 |
| C33 | H35 | 1.106982 |
Solvation input
| CPCM Dielectric | -0.01322049Eh |
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 | -1123.84011494 | Eh |
| Nuclear Repulsion | 1544.44265960 | Eh |
| Electronic Energy | -2668.28277454 | Eh |
| One Electron Energy | -4662.14341283 | Eh |
| Two Electron Energy | 1993.86063830 | Eh |
| Potential Energy | -2165.07380444 | Eh |
| Kinetic Energy | 1041.23368950 | Eh |
| Virial Ratio | 2.07933514 | |
| MP2 Energy | -1125.42158044 | Eh |
| Dispersion correction | -0.030364325 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 114.66650 | -112.43153 | 2.23497 |
| y | -44.83972 | 42.69463 | -2.14509 |
| z | -14.11861 | 14.01111 | -0.10751 |
| μ [Debye] | 7.87879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1123.84011494 | Eh |
| CPCM Dielectric | -0.01322049 | Eh |
| Nuclear Repulsion | 1544.4426596 | Eh |
| MP2 Energy | -1125.42158044 | Eh |
| Dispersion correction | -0.030364325 | Eh |
Report data
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