GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-orcasp unlig-pdoh2-18-int7c-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2648 |
| 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 | O50 | 2.236164 |
| Pd1 | C29 | 1.972246 |
| Pd1 | C7 | 1.967303 |
| O2 | H4 | 0.976243 |
| O2 | B5 | 1.405383 |
| O3 | H25 | 0.981881 |
| O3 | B5 | 1.366151 |
| B5 | O6 | 1.366733 |
| O6 | H24 | 0.974693 |
| C7 | C8 | 1.393825 |
| C7 | C9 | 1.427730 |
| C8 | H19 | 1.101368 |
| C8 | C12 | 1.426717 |
| C9 | C10 | 1.390018 |
| C9 | H17 | 1.101245 |
| C10 | H18 | 1.102357 |
| C10 | C11 | 1.425693 |
| C11 | C16 | 1.424781 |
| C11 | C12 | 1.442563 |
| C12 | C13 | 1.427309 |
| C13 | H22 | 1.101305 |
| C13 | C14 | 1.388007 |
| C14 | C15 | 1.422923 |
| C14 | H23 | 1.101066 |
| C15 | C16 | 1.386858 |
| C15 | H20 | 1.100485 |
| C16 | H21 | 1.101513 |
| B26 | O48 | 1.387729 |
| B26 | O27 | 1.367879 |
| B26 | O46 | 1.406837 |
| O27 | H28 | 0.981218 |
| C29 | C44 | 1.435813 |
| C29 | C30 | 1.398382 |
| C30 | H31 | 1.102796 |
| C30 | C32 | 1.429735 |
| C32 | C33 | 1.426891 |
| C32 | C41 | 1.443337 |
| C33 | C35 | 1.386983 |
| C33 | H34 | 1.101574 |
| C35 | H36 | 1.100751 |
| C35 | C37 | 1.421862 |
| C37 | H38 | 1.100481 |
| C37 | C39 | 1.387076 |
| C39 | C41 | 1.425650 |
| C39 | H40 | 1.101487 |
| C41 | C42 | 1.425069 |
| C42 | H43 | 1.102210 |
| C42 | C44 | 1.389811 |
| C44 | H45 | 1.102055 |
| O46 | H47 | 0.979845 |
| O48 | H49 | 0.974486 |
| O50 | H51 | 1.007179 |
| O50 | H52 | 0.987368 |
Solvation input
| CPCM Dielectric | -0.01541000Eh |
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 | -1475.73551540 | Eh |
| Nuclear Repulsion | 3128.43611215 | Eh |
| Electronic Energy | -4604.17162755 | Eh |
| One Electron Energy | -8296.32224266 | Eh |
| Two Electron Energy | 3692.15061511 | Eh |
| Potential Energy | -2866.98980819 | Eh |
| Kinetic Energy | 1391.25429279 | Eh |
| Virial Ratio | 2.06072306 | |
| MP2 Energy | -1478.31878546 | Eh |
| Dispersion correction | -0.045835998 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.20988 | -52.94471 | -0.73483 |
| y | -71.13600 | 71.35295 | 0.21695 |
| z | 19.95653 | -19.12845 | 0.82808 |
| μ [Debye] | 2.86757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.7355154 | Eh |
| CPCM Dielectric | -0.01541 | Eh |
| Nuclear Repulsion | 3128.43611215 | Eh |
| MP2 Energy | -1478.31878546 | Eh |
| Dispersion correction | -0.045835998 | Eh |
Report data
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