GENERAL INFO
| Title: | /2d-potol3/2d-potol3-08-c3-boh3 2d-potol3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2022 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.257864 |
| Pd1 | C17 | 1.978168 |
| Pd1 | O9 | 2.168992 |
| Pd1 | O7 | 2.189646 |
| O2 | H3 | 0.972778 |
| O2 | B4 | 1.481719 |
| B4 | O7 | 1.537018 |
| B4 | O6 | 1.492776 |
| B4 | O5 | 1.435694 |
| O5 | H29 | 0.970625 |
| O6 | H30 | 0.974244 |
| O7 | H8 | 0.976630 |
| O9 | H10 | 1.004208 |
| O9 | H11 | 1.020477 |
| H12 | C14 | 1.100903 |
| H13 | C15 | 1.102045 |
| C14 | C15 | 1.387132 |
| C14 | C17 | 1.429286 |
| C15 | C18 | 1.426543 |
| H16 | C19 | 1.101722 |
| C17 | C20 | 1.389407 |
| C18 | C19 | 1.425442 |
| C18 | C21 | 1.442483 |
| C19 | C22 | 1.387961 |
| C20 | C21 | 1.427485 |
| C20 | H24 | 1.101251 |
| C21 | C25 | 1.426157 |
| C22 | C26 | 1.421563 |
| C22 | H23 | 1.100714 |
| C25 | C26 | 1.387677 |
| C25 | H27 | 1.101427 |
| C26 | H28 | 1.100945 |
| P31 | C46 | 1.841527 |
| P31 | C32 | 1.853822 |
| P31 | C60 | 1.844771 |
| C32 | C33 | 1.427289 |
| C32 | C44 | 1.412770 |
| C33 | C34 | 1.505992 |
| C33 | C38 | 1.411538 |
| C34 | H37 | 1.107755 |
| C34 | H35 | 1.115923 |
| C34 | H36 | 1.105893 |
| C38 | C40 | 1.400127 |
| C38 | H39 | 1.101069 |
| C40 | H41 | 1.100434 |
| C40 | C42 | 1.401634 |
| C42 | C44 | 1.400693 |
| C42 | H43 | 1.100095 |
| C44 | H45 | 1.099023 |
| C46 | C47 | 1.410440 |
| C46 | C55 | 1.423572 |
| C47 | C49 | 1.400906 |
| C47 | H48 | 1.099183 |
| C49 | C51 | 1.402122 |
| C49 | H50 | 1.100232 |
| C51 | H54 | 1.100508 |
| C51 | C52 | 1.400508 |
| C52 | H53 | 1.100985 |
| C52 | C55 | 1.410166 |
| C55 | C56 | 1.505357 |
| C56 | H59 | 1.106801 |
| C56 | H58 | 1.110980 |
| C56 | H57 | 1.104819 |
| C60 | C69 | 1.424239 |
| C60 | C61 | 1.411057 |
| C61 | C63 | 1.400047 |
| C61 | H62 | 1.102780 |
| C63 | C65 | 1.401851 |
| C63 | H64 | 1.100078 |
| C65 | H68 | 1.100674 |
| C65 | C66 | 1.401436 |
| C66 | H67 | 1.101540 |
| C66 | C69 | 1.411587 |
| C69 | C70 | 1.508705 |
| C70 | H73 | 1.107027 |
| C70 | H71 | 1.106129 |
| C70 | H72 | 1.109648 |
Solvation input
| CPCM Dielectric | -0.01927067Eh |
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 | -2066.80649959 | Eh |
| Nuclear Repulsion | 5258.47195923 | Eh |
| Electronic Energy | -7325.27845882 | Eh |
| One Electron Energy | -13353.10827199 | Eh |
| Two Electron Energy | 6027.82981317 | Eh |
| Potential Energy | -4047.30473643 | Eh |
| Kinetic Energy | 1980.49823684 | Eh |
| Virial Ratio | 2.04357907 | |
| MP2 Energy | -2070.037605 | Eh |
| Dispersion correction | -0.075956780 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.55595 | -31.21019 | -0.65423 |
| y | 105.10436 | -101.86538 | 3.23898 |
| z | 29.55357 | -29.59471 | -0.04114 |
| μ [Debye] | 8.39974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.80649959 | Eh |
| CPCM Dielectric | -0.01927067 | Eh |
| Nuclear Repulsion | 5258.47195923 | Eh |
| MP2 Energy | -2070.037605 | Eh |
| Dispersion correction | -0.075956780 | Eh |
Report data
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