GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-05-c2 2e-pipr3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1978 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.194023 |
| Pd1 | P28 | 2.237091 |
| Pd1 | C9 | 1.973482 |
| Pd1 | O2 | 2.161810 |
| O2 | H3 | 0.976751 |
| O2 | B4 | 1.547522 |
| B4 | O7 | 1.543580 |
| B4 | O5 | 1.431819 |
| B4 | O6 | 1.439424 |
| O5 | H27 | 0.971652 |
| O6 | H26 | 0.972188 |
| O7 | H8 | 0.976978 |
| C9 | C11 | 1.429880 |
| C9 | C10 | 1.393545 |
| C10 | H21 | 1.102488 |
| C10 | C14 | 1.428863 |
| C11 | H19 | 1.101076 |
| C11 | C12 | 1.388226 |
| C12 | H20 | 1.102122 |
| C12 | C13 | 1.425942 |
| C13 | C14 | 1.443123 |
| C13 | C18 | 1.425356 |
| C14 | C15 | 1.426706 |
| C15 | H24 | 1.101616 |
| C15 | C16 | 1.387313 |
| C16 | C17 | 1.421549 |
| C16 | H25 | 1.100849 |
| C17 | H22 | 1.100597 |
| C17 | C18 | 1.387522 |
| C18 | H23 | 1.101626 |
| P28 | C39 | 1.891056 |
| P28 | C29 | 1.882574 |
| P28 | C49 | 1.878624 |
| C29 | C30 | 1.532249 |
| C29 | C34 | 1.535470 |
| C29 | H38 | 1.110707 |
| C30 | H31 | 1.109960 |
| C30 | H33 | 1.108797 |
| C30 | H32 | 1.108645 |
| C34 | H35 | 1.107624 |
| C34 | H36 | 1.109865 |
| C34 | H37 | 1.109472 |
| C39 | C40 | 1.534272 |
| C39 | H48 | 1.113699 |
| C39 | C44 | 1.539225 |
| C40 | H41 | 1.109430 |
| C40 | H43 | 1.109772 |
| C40 | H42 | 1.107407 |
| C44 | H46 | 1.110217 |
| C44 | H45 | 1.110515 |
| C44 | H47 | 1.106619 |
| C49 | C50 | 1.533794 |
| C49 | C54 | 1.532728 |
| C49 | H58 | 1.113436 |
| C50 | H51 | 1.106615 |
| C50 | H53 | 1.107296 |
| C50 | H52 | 1.109766 |
| C54 | H57 | 1.109765 |
| C54 | H55 | 1.107052 |
| C54 | H56 | 1.106459 |
Solvation input
| CPCM Dielectric | -0.01444317Eh |
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 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1534.62066884 | Eh |
| Nuclear Repulsion | 3018.38956587 | Eh |
| Electronic Energy | -4553.01023471 | Eh |
| One Electron Energy | -8161.57795118 | Eh |
| Two Electron Energy | 3608.56771647 | Eh |
| Potential Energy | -2985.06952814 | Eh |
| Kinetic Energy | 1450.44885930 | Eh |
| Virial Ratio | 2.05803156 | |
| MP2 Energy | -1536.9411939 | Eh |
| Dispersion correction | -0.050614309 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.84960 | 41.30746 | 0.45786 |
| y | -73.68186 | 70.90645 | -2.77541 |
| z | -25.09273 | 25.10889 | 0.01616 |
| μ [Debye] | 7.15000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.62066884 | Eh |
| CPCM Dielectric | -0.01444317 | Eh |
| Nuclear Repulsion | 3018.38956587 | Eh |
| MP2 Energy | -1536.9411939 | Eh |
| Dispersion correction | -0.050614309 | Eh |
Report data
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