GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-10-ts-c3-c4/9f-pcpr3-10-ts-c3-c4-orcasp 9f-pcpr3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2912 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.919257 |
| Pd1 | O4 | 2.115371 |
| Pd1 | O2 | 2.013165 |
| Pd1 | P24 | 2.254359 |
| Pd1 | C7 | 2.186053 |
| O2 | H3 | 0.979711 |
| O4 | H5 | 0.979846 |
| H6 | C7 | 1.312786 |
| C7 | C8 | 1.399596 |
| C7 | C9 | 1.435004 |
| C8 | C12 | 1.423620 |
| C8 | H19 | 1.102779 |
| C9 | C10 | 1.384449 |
| C9 | H17 | 1.101386 |
| C10 | C11 | 1.429704 |
| C10 | H18 | 1.101754 |
| C11 | C16 | 1.424632 |
| C11 | C12 | 1.444153 |
| C12 | C13 | 1.426378 |
| C13 | H22 | 1.101330 |
| C13 | C14 | 1.387009 |
| C14 | C15 | 1.421685 |
| C14 | H23 | 1.100448 |
| C15 | H20 | 1.100645 |
| C15 | C16 | 1.388343 |
| C16 | H21 | 1.101285 |
| P24 | C25 | 1.823170 |
| P24 | C33 | 1.823458 |
| P24 | C41 | 1.832049 |
| C25 | H26 | 1.104141 |
| C25 | C27 | 1.515664 |
| C25 | C30 | 1.518903 |
| C27 | H28 | 1.101133 |
| C27 | C30 | 1.502943 |
| C27 | H29 | 1.106410 |
| C30 | H31 | 1.101229 |
| C30 | H32 | 1.103427 |
| C33 | H40 | 1.104211 |
| C33 | C37 | 1.520132 |
| C33 | C34 | 1.517733 |
| C34 | H36 | 1.101093 |
| C34 | C37 | 1.502182 |
| C34 | H35 | 1.104885 |
| C37 | H39 | 1.101539 |
| C37 | H38 | 1.103092 |
| C41 | C46 | 1.517048 |
| C41 | H45 | 1.102704 |
| C41 | C42 | 1.511530 |
| C42 | H44 | 1.100405 |
| C42 | H43 | 1.101246 |
| C42 | C46 | 1.506790 |
| C46 | H47 | 1.102139 |
| C46 | H48 | 1.101213 |
Solvation input
| CPCM Dielectric | -0.01361636Eh |
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 | -1355.25213368 | Eh |
| Nuclear Repulsion | 2428.60377279 | Eh |
| Electronic Energy | -3783.85590648 | Eh |
| One Electron Energy | -6737.29253317 | Eh |
| Two Electron Energy | 2953.43662669 | Eh |
| Potential Energy | -2626.85001816 | Eh |
| Kinetic Energy | 1271.59788448 | Eh |
| Virial Ratio | 2.06578672 | |
| MP2 Energy | -1357.276034 | Eh |
| Dispersion correction | -0.042526154 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 94.75758 | -92.44470 | 2.31288 |
| y | 77.16446 | -75.13602 | 2.02844 |
| z | 25.28822 | -24.93247 | 0.35575 |
| μ [Debye] | 7.87159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1355.25213368 | Eh |
| CPCM Dielectric | -0.01361636 | Eh |
| Nuclear Repulsion | 2428.60377279 | Eh |
| MP2 Energy | -1357.276034 | Eh |
| Dispersion correction | -0.042526154 | Eh |
Report data
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