GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-orcasp unlig-pdoh2-31-int8t-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2622 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H19BO4Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O43 | 1.960483 |
| Pd1 | C22 | 1.976858 |
| Pd1 | O41 | 2.176606 |
| C2 | H44 | 1.099018 |
| C2 | C3 | 1.397480 |
| C2 | C4 | 1.432097 |
| C3 | H14 | 1.101102 |
| C3 | C7 | 1.423710 |
| C4 | C5 | 1.396903 |
| C4 | H12 | 1.098940 |
| C5 | H13 | 1.100845 |
| C5 | C6 | 1.420773 |
| C6 | C11 | 1.427316 |
| C6 | C7 | 1.451501 |
| C7 | C8 | 1.430946 |
| C8 | H17 | 1.101240 |
| C8 | C9 | 1.384985 |
| C9 | C10 | 1.423426 |
| C9 | H18 | 1.100322 |
| C10 | C11 | 1.384222 |
| C10 | H15 | 1.100265 |
| C11 | H16 | 1.100895 |
| B19 | O39 | 1.355888 |
| B19 | O41 | 1.408138 |
| B19 | O20 | 1.369006 |
| O20 | H21 | 0.973387 |
| C22 | C37 | 1.431977 |
| C22 | C23 | 1.396299 |
| C23 | C25 | 1.428426 |
| C23 | H24 | 1.101320 |
| C25 | C34 | 1.443211 |
| C25 | C26 | 1.426623 |
| C26 | C28 | 1.386949 |
| C26 | H27 | 1.101460 |
| C28 | C30 | 1.421764 |
| C28 | H29 | 1.100782 |
| C30 | H31 | 1.100610 |
| C30 | C32 | 1.387220 |
| C32 | C34 | 1.425531 |
| C32 | H33 | 1.101501 |
| C34 | C35 | 1.425739 |
| C35 | H36 | 1.102136 |
| C35 | C37 | 1.387870 |
| C37 | H38 | 1.099904 |
| O39 | H40 | 0.984838 |
| O41 | H42 | 0.981802 |
| O43 | H45 | 0.976966 |
Solvation input
| CPCM Dielectric | -0.01475139Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| B | 1.9200 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1223.80736800 | Eh |
| Nuclear Repulsion | 2454.93012034 | Eh |
| Electronic Energy | -3678.73748834 | Eh |
| One Electron Energy | -6604.69763202 | Eh |
| Two Electron Energy | 2925.96014368 | Eh |
| Potential Energy | -2363.82871651 | Eh |
| Kinetic Energy | 1140.02134851 | Eh |
| Virial Ratio | 2.07349513 | |
| MP2 Energy | -1226.01084761 | Eh |
| Dispersion correction | -0.040286326 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.96426 | 74.49672 | -0.46754 |
| y | -33.74694 | 31.27635 | -2.47060 |
| z | -11.03464 | 10.37599 | -0.65865 |
| μ [Debye] | 6.60684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.807368 | Eh |
| CPCM Dielectric | -0.01475139 | Eh |
| Nuclear Repulsion | 2454.93012034 | Eh |
| MP2 Energy | -1226.01084761 | Eh |
| Dispersion correction | -0.040286326 | Eh |
Report data
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