GENERAL INFO
| Title: | /base-reactants/base-reactants-pd3oac6 base-reactants-pd3oac6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/183 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H18O12Pd3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O5 | 2.041205 |
| Pd1 | O3 | 2.029804 |
| Pd1 | O4 | 2.030281 |
| Pd1 | O2 | 2.040352 |
| O2 | C27 | 1.271085 |
| O3 | C28 | 1.273714 |
| O4 | C26 | 1.273180 |
| O5 | C29 | 1.271877 |
| Pd6 | O8 | 2.041215 |
| Pd6 | O9 | 2.040885 |
| Pd6 | O10 | 2.029217 |
| Pd6 | O7 | 2.030496 |
| O7 | C16 | 1.273119 |
| O8 | C26 | 1.271819 |
| O9 | C21 | 1.271129 |
| O10 | C27 | 1.273751 |
| Pd11 | O12 | 2.041378 |
| Pd11 | O14 | 2.030481 |
| Pd11 | O13 | 2.029322 |
| Pd11 | O15 | 2.040590 |
| O12 | C16 | 1.271787 |
| O13 | C21 | 1.273793 |
| O14 | C29 | 1.273199 |
| O15 | C28 | 1.271056 |
| C16 | C17 | 1.512955 |
| C17 | H20 | 1.104101 |
| C17 | H19 | 1.105995 |
| C17 | H18 | 1.108992 |
| C21 | C22 | 1.513091 |
| C22 | H24 | 1.104980 |
| C22 | H25 | 1.109344 |
| C22 | H23 | 1.104723 |
| C26 | C34 | 1.513013 |
| C27 | C30 | 1.513112 |
| C28 | C38 | 1.513081 |
| C29 | C42 | 1.513006 |
| C30 | H31 | 1.104767 |
| C30 | H32 | 1.104914 |
| C30 | H33 | 1.109356 |
| C34 | H37 | 1.109008 |
| C34 | H35 | 1.105995 |
| C34 | H36 | 1.104093 |
| C38 | H40 | 1.104773 |
| C38 | H39 | 1.109362 |
| C38 | H41 | 1.104908 |
| C42 | H45 | 1.104117 |
| C42 | H43 | 1.109035 |
| C42 | H44 | 1.105941 |
Solvation input
| CPCM Dielectric | -0.01257634Eh |
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 | -1750.09027317 | Eh |
| Nuclear Repulsion | 3905.50681066 | Eh |
| Electronic Energy | -5655.59708382 | Eh |
| One Electron Energy | -10345.25073727 | Eh |
| Two Electron Energy | 4689.65365345 | Eh |
| Potential Energy | -3257.14750393 | Eh |
| Kinetic Energy | 1507.05723077 | Eh |
| Virial Ratio | 2.16126331 | |
| MP2 Energy | -1753.11050042 | Eh |
| Dispersion correction | -0.040853775 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.12173 | -0.11177 | 0.00996 |
| y | -0.03105 | 0.02886 | -0.00219 |
| z | 2.48767 | -2.31986 | 0.16781 |
| μ [Debye] | 0.42732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1750.09027317 | Eh |
| CPCM Dielectric | -0.01257634 | Eh |
| Nuclear Repulsion | 3905.50681066 | Eh |
| MP2 Energy | -1753.11050042 | Eh |
| Dispersion correction | -0.040853775 | Eh |
Report data
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