GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-09-c3 9d-mejohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/512 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.062671 |
| Pd1 | C7 | 1.984183 |
| Pd1 | O2 | 2.249227 |
| Pd1 | P24 | 2.233088 |
| O2 | H3 | 0.980444 |
| O2 | H6 | 1.043302 |
| O4 | H5 | 0.975644 |
| C7 | C8 | 1.392567 |
| C7 | C9 | 1.431958 |
| C8 | C12 | 1.427051 |
| C8 | H19 | 1.101120 |
| C9 | H17 | 1.101390 |
| C9 | C10 | 1.388499 |
| C10 | H18 | 1.102261 |
| C10 | C11 | 1.425862 |
| C11 | C12 | 1.442648 |
| C11 | C16 | 1.425440 |
| C12 | C13 | 1.426758 |
| C13 | H22 | 1.101734 |
| C13 | C14 | 1.387335 |
| C14 | C15 | 1.421900 |
| C14 | H23 | 1.100954 |
| C15 | C16 | 1.387722 |
| C15 | H20 | 1.100688 |
| C16 | H21 | 1.101753 |
| P24 | C25 | 1.847377 |
| P24 | C46 | 1.844510 |
| P24 | C50 | 1.837820 |
| C25 | C26 | 1.409900 |
| C25 | C34 | 1.423207 |
| C26 | C28 | 1.401980 |
| C26 | H27 | 1.098517 |
| C28 | C30 | 1.401203 |
| C28 | H29 | 1.100258 |
| C30 | H33 | 1.100440 |
| C30 | C31 | 1.402408 |
| C31 | C34 | 1.409188 |
| C31 | H32 | 1.100653 |
| C34 | C35 | 1.496925 |
| C35 | C44 | 1.410146 |
| C35 | C36 | 1.412862 |
| C36 | C38 | 1.404548 |
| C36 | H37 | 1.099313 |
| C38 | H39 | 1.099677 |
| C38 | C40 | 1.405108 |
| C40 | H41 | 1.100767 |
| C40 | C42 | 1.406095 |
| C42 | C44 | 1.404325 |
| C42 | H43 | 1.100520 |
| C44 | H45 | 1.100877 |
| C46 | H48 | 1.107425 |
| C46 | H49 | 1.108034 |
| C46 | H47 | 1.104997 |
| C50 | H52 | 1.107870 |
| C50 | H53 | 1.107321 |
| C50 | H51 | 1.106353 |
Solvation input
| CPCM Dielectric | -0.01694872Eh |
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 | -1545.37304769 | Eh |
| Nuclear Repulsion | 3101.82221195 | Eh |
| Electronic Energy | -4647.19525963 | Eh |
| One Electron Energy | -8337.26697564 | Eh |
| Two Electron Energy | 3690.07171600 | Eh |
| Potential Energy | -3006.28251564 | Eh |
| Kinetic Energy | 1460.90946796 | Eh |
| Virial Ratio | 2.05781575 | |
| MP2 Energy | -1547.72143186 | Eh |
| Dispersion correction | -0.053562074 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.82544 | 2.64345 | 1.81800 |
| y | 93.53127 | -91.46327 | 2.06800 |
| z | -73.91659 | 74.13132 | 0.21474 |
| μ [Debye] | 7.02008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1545.37304769 | Eh |
| CPCM Dielectric | -0.01694872 | Eh |
| Nuclear Repulsion | 3101.82221195 | Eh |
| MP2 Energy | -1547.72143186 | Eh |
| Dispersion correction | -0.053562074 | Eh |
Report data
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