GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-orcasp unlig-pdoh2-14-ts-int5c-int6c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2656 |
| 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 | O48 | 2.214119 |
| Pd1 | C29 | 2.063668 |
| Pd1 | C7 | 1.962242 |
| Pd1 | O2 | 2.192338 |
| O2 | B5 | 1.417011 |
| O2 | H4 | 0.975786 |
| O3 | H25 | 1.001390 |
| O3 | B5 | 1.350906 |
| B5 | O6 | 1.371262 |
| O6 | H24 | 0.973483 |
| C7 | C9 | 1.427917 |
| C7 | C8 | 1.392924 |
| C8 | H19 | 1.102960 |
| C8 | C12 | 1.427865 |
| C9 | C10 | 1.388000 |
| C9 | H17 | 1.100695 |
| C10 | C11 | 1.426048 |
| C10 | H18 | 1.102139 |
| C11 | C16 | 1.425539 |
| C11 | C12 | 1.443358 |
| C12 | C13 | 1.426578 |
| C13 | C14 | 1.387199 |
| C13 | H22 | 1.101653 |
| C14 | C15 | 1.421693 |
| C14 | H23 | 1.100883 |
| C15 | H20 | 1.100646 |
| C15 | C16 | 1.387520 |
| C16 | H21 | 1.101632 |
| B26 | O46 | 1.462745 |
| B26 | O27 | 1.412223 |
| B26 | O48 | 1.483046 |
| B26 | C29 | 1.930898 |
| O27 | H28 | 0.971983 |
| C29 | C44 | 1.440664 |
| C29 | C30 | 1.408546 |
| C30 | H31 | 1.102173 |
| C30 | C32 | 1.421337 |
| C32 | C41 | 1.445290 |
| C32 | C33 | 1.427705 |
| C33 | C35 | 1.386299 |
| C33 | H34 | 1.101270 |
| C35 | H36 | 1.100463 |
| C35 | C37 | 1.421887 |
| C37 | H38 | 1.100732 |
| C37 | C39 | 1.388597 |
| C39 | H40 | 1.101248 |
| C39 | C41 | 1.423518 |
| C41 | C42 | 1.429257 |
| C42 | C44 | 1.381945 |
| C42 | H43 | 1.101708 |
| C44 | H45 | 1.100263 |
| O46 | H47 | 0.975142 |
| O48 | H49 | 0.975805 |
Solvation input
| CPCM Dielectric | -0.01621035Eh |
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 | -1399.43653563 | Eh |
| Nuclear Repulsion | 2962.13751769 | Eh |
| Electronic Energy | -4361.57405332 | Eh |
| One Electron Energy | -7860.07696607 | Eh |
| Two Electron Energy | 3498.50291275 | Eh |
| Potential Energy | -2714.61687247 | Eh |
| Kinetic Energy | 1315.18033683 | Eh |
| Virial Ratio | 2.06406437 | |
| MP2 Energy | -1401.89789642 | Eh |
| Dispersion correction | -0.043824102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.00182 | -34.83377 | 0.16805 |
| y | 109.40221 | -109.22043 | 0.18178 |
| z | 1.93566 | -2.01097 | -0.07531 |
| μ [Debye] | 0.65771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.43653563 | Eh |
| CPCM Dielectric | -0.01621035 | Eh |
| Nuclear Repulsion | 2962.13751769 | Eh |
| MP2 Energy | -1401.89789642 | Eh |
| Dispersion correction | -0.043824102 | Eh |
Report data
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