GENERAL INFO
| Title: | /base-reactants/base-reactants-pd4oac8 base-reactants-pd4oac8-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/181 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H24O16Pd4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.051187 |
| Pd1 | O2 | 2.046713 |
| Pd1 | O3 | 2.016266 |
| Pd1 | O5 | 2.038650 |
| O2 | C12 | 1.272598 |
| O3 | C13 | 1.272173 |
| O4 | C11 | 1.273210 |
| O5 | C14 | 1.274382 |
| O6 | C11 | 1.274265 |
| O6 | Pd39 | 2.029454 |
| O7 | Pd39 | 2.047867 |
| O7 | C12 | 1.273879 |
| Pd8 | O9 | 2.031427 |
| Pd8 | O10 | 2.043764 |
| Pd8 | O48 | 2.047605 |
| Pd8 | O49 | 2.029875 |
| O9 | C14 | 1.271442 |
| O10 | C13 | 1.272756 |
| C11 | C19 | 1.512563 |
| C12 | C15 | 1.511330 |
| C13 | C23 | 1.515020 |
| C14 | C27 | 1.513740 |
| C15 | H17 | 1.103800 |
| C15 | H16 | 1.108516 |
| C15 | H18 | 1.107027 |
| C19 | H22 | 1.105683 |
| C19 | H20 | 1.109291 |
| C19 | H21 | 1.104623 |
| C23 | H25 | 1.104773 |
| C23 | H24 | 1.105080 |
| C23 | H26 | 1.110146 |
| C27 | H28 | 1.108989 |
| C27 | H30 | 1.103761 |
| C27 | H29 | 1.107036 |
| H31 | C33 | 1.103748 |
| H32 | C33 | 1.108930 |
| C33 | H34 | 1.107120 |
| C33 | C35 | 1.513629 |
| C35 | O37 | 1.274291 |
| C35 | O36 | 1.271487 |
| O36 | Pd39 | 2.031697 |
| O37 | Pd38 | 2.039102 |
| Pd38 | O47 | 2.050176 |
| Pd38 | O51 | 2.046462 |
| Pd38 | O41 | 2.015687 |
| Pd39 | O40 | 2.043761 |
| O40 | C42 | 1.272726 |
| O41 | C42 | 1.272229 |
| C42 | C43 | 1.514999 |
| C43 | H44 | 1.105090 |
| C43 | H46 | 1.110155 |
| C43 | H45 | 1.104766 |
| O47 | C50 | 1.273300 |
| O48 | C52 | 1.273936 |
| O49 | C50 | 1.274280 |
| C50 | C54 | 1.512600 |
| O51 | C52 | 1.272586 |
| C52 | C56 | 1.511343 |
| H53 | C56 | 1.108544 |
| C54 | H57 | 1.104595 |
| C54 | H55 | 1.109260 |
| C54 | H60 | 1.105732 |
| C56 | H58 | 1.107006 |
| C56 | H59 | 1.103802 |
Solvation input
| CPCM Dielectric | -0.01823301Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2333.41651487 | Eh |
| Nuclear Repulsion | 6311.52192625 | Eh |
| Electronic Energy | -8644.93844113 | Eh |
| One Electron Energy | -16002.27227806 | Eh |
| Two Electron Energy | 7357.33383693 | Eh |
| Potential Energy | -4342.90396887 | Eh |
| Kinetic Energy | 2009.48745399 | Eh |
| Virial Ratio | 2.16119984 | |
| MP2 Energy | -2337.44237271 | Eh |
| Dispersion correction | -0.057544914 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.09395 | -0.09008 | 0.00387 |
| y | -0.13835 | 0.13507 | -0.00328 |
| z | -1.41346 | 1.37764 | -0.03582 |
| μ [Debye] | 0.09196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2333.41651487 | Eh |
| CPCM Dielectric | -0.01823301 | Eh |
| Nuclear Repulsion | 6311.52192625 | Eh |
| MP2 Energy | -2337.44237271 | Eh |
| Dispersion correction | -0.057544914 | Eh |
Report data
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