GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3/unlig-pdoh2-07-ts-int2-int3-orcasp unlig-pdoh2-07-ts-int2-int3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2670 |
| 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 | 2.067335 |
| Pd1 | O31 | 2.170461 |
| Pd1 | C7 | 1.947301 |
| O2 | H4 | 0.985162 |
| O2 | B5 | 1.414629 |
| O3 | H25 | 0.978125 |
| O3 | B5 | 1.370767 |
| B5 | O6 | 1.364859 |
| O6 | H24 | 0.973168 |
| C7 | C9 | 1.430258 |
| C7 | C8 | 1.396183 |
| C8 | C12 | 1.431044 |
| C8 | H19 | 1.103508 |
| C9 | H17 | 1.101573 |
| C9 | C10 | 1.389815 |
| C10 | H18 | 1.102057 |
| C10 | C11 | 1.426891 |
| C11 | C12 | 1.443381 |
| C11 | C16 | 1.425305 |
| C12 | C13 | 1.425896 |
| C13 | H22 | 1.101177 |
| C13 | C14 | 1.387342 |
| C14 | C15 | 1.421265 |
| C14 | H23 | 1.100663 |
| C15 | C16 | 1.387272 |
| C15 | H20 | 1.100369 |
| C16 | H21 | 1.101297 |
| O26 | H28 | 0.975096 |
| O26 | H27 | 0.982498 |
| O29 | B30 | 1.412813 |
| O29 | H52 | 0.972974 |
| B30 | O50 | 1.592860 |
| B30 | C33 | 1.613321 |
| B30 | O31 | 1.539201 |
| O31 | H32 | 0.973496 |
| C33 | C48 | 1.394316 |
| C33 | C34 | 1.434088 |
| C34 | H35 | 1.105947 |
| C34 | C36 | 1.387122 |
| C36 | C38 | 1.425594 |
| C36 | H37 | 1.102175 |
| C38 | C47 | 1.443797 |
| C38 | C39 | 1.425938 |
| C39 | C41 | 1.387187 |
| C39 | H40 | 1.101711 |
| C41 | H42 | 1.100819 |
| C41 | C43 | 1.422102 |
| C43 | H46 | 1.100805 |
| C43 | C44 | 1.386953 |
| C44 | C47 | 1.426942 |
| C44 | H45 | 1.101460 |
| C47 | C48 | 1.425546 |
| C48 | H49 | 1.101998 |
| O50 | H51 | 0.977376 |
Solvation input
| CPCM Dielectric | -0.01770091Eh |
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 | -1475.69321686 | Eh |
| Nuclear Repulsion | 3044.78242999 | Eh |
| Electronic Energy | -4520.47564686 | Eh |
| One Electron Energy | -8128.74057505 | Eh |
| Two Electron Energy | 3608.26492819 | Eh |
| Potential Energy | -2866.97954991 | Eh |
| Kinetic Energy | 1391.28633305 | Eh |
| Virial Ratio | 2.06066823 | |
| MP2 Energy | -1478.26435767 | Eh |
| Dispersion correction | -0.043907232 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.35562 | 69.91186 | -0.44376 |
| y | 38.61271 | -40.77105 | -2.15834 |
| z | -23.33955 | 23.15474 | -0.18481 |
| μ [Debye] | 5.62048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1475.69321686 | Eh |
| CPCM Dielectric | -0.01770091 | Eh |
| Nuclear Repulsion | 3044.78242999 | Eh |
| MP2 Energy | -1478.26435767 | Eh |
| Dispersion correction | -0.043907232 | Eh |
Report data
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