GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-01-rxt unlig-pdoh2-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/175 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H20B2O6Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.048039 |
| Pd1 | O2 | 2.045061 |
| Pd1 | O27 | 2.049622 |
| Pd1 | O48 | 2.041143 |
| O2 | B5 | 1.564941 |
| O2 | H4 | 0.979746 |
| O3 | B5 | 1.419208 |
| O3 | H25 | 0.971733 |
| B5 | O6 | 1.574324 |
| B5 | C7 | 1.599822 |
| O6 | H24 | 0.980753 |
| C7 | C8 | 1.394906 |
| C7 | C9 | 1.431267 |
| C8 | C12 | 1.424704 |
| C8 | H19 | 1.101768 |
| C9 | H17 | 1.103322 |
| C9 | C10 | 1.387034 |
| C10 | C11 | 1.426245 |
| C10 | H18 | 1.101988 |
| C11 | C16 | 1.425916 |
| C11 | C12 | 1.442470 |
| C12 | C13 | 1.426320 |
| C13 | C14 | 1.385880 |
| C13 | H22 | 1.101066 |
| C14 | H23 | 1.100206 |
| C14 | C15 | 1.421700 |
| C15 | C16 | 1.387291 |
| C15 | H20 | 1.100839 |
| C16 | H21 | 1.101724 |
| B26 | O48 | 1.584391 |
| B26 | C29 | 1.610685 |
| B26 | O27 | 1.554754 |
| B26 | O46 | 1.412349 |
| O27 | H28 | 0.981051 |
| C29 | C30 | 1.396130 |
| C29 | C44 | 1.431343 |
| C30 | H31 | 1.105231 |
| C30 | C32 | 1.424777 |
| C32 | C33 | 1.425844 |
| C32 | C41 | 1.441556 |
| C33 | C35 | 1.385700 |
| C33 | H34 | 1.101055 |
| C35 | C37 | 1.421622 |
| C35 | H36 | 1.099798 |
| C37 | C39 | 1.387148 |
| C37 | H38 | 1.100779 |
| C39 | H40 | 1.101563 |
| C39 | C41 | 1.425908 |
| C41 | C42 | 1.426007 |
| C42 | H43 | 1.101923 |
| C42 | C44 | 1.386599 |
| C44 | H45 | 1.103260 |
| O46 | H47 | 0.971091 |
| O48 | H49 | 0.978881 |
Solvation input
| CPCM Dielectric | -0.01748340Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1399.42157321 | Eh |
| Nuclear Repulsion | 3039.49925394 | Eh |
| Electronic Energy | -4438.92082715 | Eh |
| One Electron Energy | -8014.42574882 | Eh |
| Two Electron Energy | 3575.50492168 | Eh |
| Potential Energy | -2714.44547882 | Eh |
| Kinetic Energy | 1315.02390562 | Eh |
| Virial Ratio | 2.06417957 | |
| MP2 Energy | -1401.86982193 | Eh |
| Dispersion correction | -0.045111958 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 193.08489 | -193.55061 | -0.46573 |
| y | -0.71575 | 0.38587 | -0.32988 |
| z | -1.22562 | 1.43756 | 0.21195 |
| μ [Debye] | 1.54747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.42157321 | Eh |
| CPCM Dielectric | -0.0174834 | Eh |
| Nuclear Repulsion | 3039.49925394 | Eh |
| MP2 Energy | -1401.86982193 | Eh |
| Dispersion correction | -0.045111958 | Eh |
Report data
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