GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/165 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H22B2O7Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.113080 |
| Pd1 | C7 | 1.945678 |
| Pd1 | O31 | 2.256361 |
| Pd1 | O50 | 2.078764 |
| O2 | B5 | 1.418443 |
| O2 | H4 | 1.026313 |
| O3 | B5 | 1.367002 |
| O3 | H25 | 0.976874 |
| B5 | O6 | 1.361397 |
| O6 | H24 | 0.977247 |
| C7 | C9 | 1.425874 |
| C7 | C8 | 1.388312 |
| C8 | H19 | 1.101657 |
| C8 | C12 | 1.427593 |
| C9 | C10 | 1.391368 |
| C9 | H17 | 1.101875 |
| C10 | C11 | 1.425290 |
| C10 | H18 | 1.101902 |
| C11 | C12 | 1.444007 |
| C11 | C16 | 1.426076 |
| C12 | C13 | 1.426881 |
| C13 | C14 | 1.386765 |
| C13 | H22 | 1.101684 |
| C14 | H23 | 1.100768 |
| C14 | C15 | 1.422102 |
| C15 | H20 | 1.100493 |
| C15 | C16 | 1.386934 |
| C16 | H21 | 1.101444 |
| O26 | H28 | 1.007329 |
| O26 | H27 | 0.977888 |
| O29 | B30 | 1.423187 |
| O29 | H52 | 0.970852 |
| B30 | C33 | 1.612813 |
| B30 | O31 | 1.557888 |
| B30 | O50 | 1.557202 |
| O31 | H32 | 0.977900 |
| C33 | C48 | 1.394054 |
| C33 | C34 | 1.432918 |
| C34 | C36 | 1.388364 |
| C34 | H35 | 1.103300 |
| C36 | C38 | 1.427386 |
| C36 | H37 | 1.102427 |
| C38 | C39 | 1.425592 |
| C38 | C47 | 1.442986 |
| C39 | C41 | 1.387563 |
| C39 | H40 | 1.101627 |
| C41 | H42 | 1.100638 |
| C41 | C43 | 1.421862 |
| C43 | H46 | 1.100718 |
| C43 | C44 | 1.387363 |
| C44 | C47 | 1.426961 |
| C44 | H45 | 1.101816 |
| C47 | C48 | 1.425730 |
| C48 | H49 | 1.101703 |
| O50 | H51 | 0.977431 |
Solvation input
| CPCM Dielectric | -0.01580367Eh |
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 | -1475.71443913 | Eh |
| Nuclear Repulsion | 3157.03411529 | Eh |
| Electronic Energy | -4632.74855442 | Eh |
| One Electron Energy | -8352.99556737 | Eh |
| Two Electron Energy | 3720.24701294 | Eh |
| Potential Energy | -2866.97730832 | Eh |
| Kinetic Energy | 1391.26286919 | Eh |
| Virial Ratio | 2.06070138 | |
| MP2 Energy | -1478.28900407 | Eh |
| Dispersion correction | -0.044785578 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.41999 | -3.93632 | -0.51633 |
| y | -113.16867 | 112.61218 | -0.55649 |
| z | 23.00425 | -23.04652 | -0.04226 |
| μ [Debye] | 1.93254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.71443913 | Eh |
| CPCM Dielectric | -0.01580367 | Eh |
| Nuclear Repulsion | 3157.03411529 | Eh |
| MP2 Energy | -1478.28900407 | Eh |
| Dispersion correction | -0.044785578 | Eh |
Report data
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