GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-38-ts-yb-c1/3j-iprjohnphos-38-ts-yb-c1-orcasp 3j-iprjohnphos-38-ts-yb-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4442 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.101047 |
| Pd1 | O2 | 2.013828 |
| Pd1 | P31 | 2.241629 |
| O2 | H3 | 0.977979 |
| O4 | H6 | 0.977060 |
| O4 | B7 | 1.546309 |
| O5 | H27 | 0.973591 |
| O5 | B7 | 1.440703 |
| B7 | O8 | 1.474786 |
| B7 | C9 | 1.651843 |
| O8 | H26 | 0.973378 |
| C9 | C10 | 1.410109 |
| C9 | C11 | 1.440237 |
| C10 | H21 | 1.099845 |
| C10 | C14 | 1.436244 |
| C11 | C12 | 1.381673 |
| C11 | H19 | 1.100525 |
| C12 | H20 | 1.102351 |
| C12 | C13 | 1.431484 |
| C13 | C14 | 1.438559 |
| C13 | C18 | 1.422510 |
| C14 | C15 | 1.423929 |
| C15 | H24 | 1.101500 |
| C15 | C16 | 1.390909 |
| C16 | H25 | 1.100746 |
| C16 | C17 | 1.418979 |
| C17 | H22 | 1.100656 |
| C17 | C18 | 1.390413 |
| C18 | H23 | 1.101541 |
| O28 | H30 | 0.975549 |
| O28 | H29 | 1.003476 |
| P31 | C52 | 1.866369 |
| P31 | C42 | 1.869610 |
| P31 | C32 | 1.879238 |
| C32 | H41 | 1.110840 |
| C32 | C33 | 1.530799 |
| C32 | C37 | 1.533303 |
| C33 | H35 | 1.106781 |
| C33 | H34 | 1.107425 |
| C33 | H36 | 1.109407 |
| C37 | H38 | 1.107924 |
| C37 | H40 | 1.109485 |
| C37 | H39 | 1.107986 |
| C42 | C48 | 1.530688 |
| C42 | C43 | 1.530725 |
| C42 | H47 | 1.110535 |
| C43 | H45 | 1.109868 |
| C43 | H44 | 1.109370 |
| C43 | H46 | 1.107872 |
| C48 | H49 | 1.108048 |
| C48 | H50 | 1.110121 |
| C48 | H51 | 1.109307 |
| C52 | C61 | 1.429758 |
| C52 | C53 | 1.417364 |
| C53 | C55 | 1.399330 |
| C53 | H54 | 1.097018 |
| C55 | H56 | 1.100203 |
| C55 | C57 | 1.399505 |
| C57 | H58 | 1.100416 |
| C57 | C59 | 1.398066 |
| C59 | C61 | 1.416841 |
| C59 | H60 | 1.100166 |
| C61 | C62 | 1.498731 |
| C62 | C71 | 1.410304 |
| C62 | C63 | 1.413880 |
| C63 | C65 | 1.401441 |
| C63 | H64 | 1.101009 |
| C65 | H66 | 1.100343 |
| C65 | C67 | 1.404996 |
| C67 | H70 | 1.100453 |
| C67 | C68 | 1.404619 |
| C68 | C71 | 1.405293 |
| C68 | H69 | 1.100210 |
| C71 | H72 | 1.101198 |
Solvation input
| CPCM Dielectric | -0.01790791Eh |
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 | -1953.93516087 | Eh |
| Nuclear Repulsion | 4871.27566756 | Eh |
| Electronic Energy | -6825.21082844 | Eh |
| One Electron Energy | -12427.93852756 | Eh |
| Two Electron Energy | 5602.72769912 | Eh |
| Potential Energy | -3822.10876887 | Eh |
| Kinetic Energy | 1868.17360800 | Eh |
| Virial Ratio | 2.04590663 | |
| MP2 Energy | -1956.98531466 | Eh |
| Dispersion correction | -0.072945084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.66547 | -12.53549 | 1.12998 |
| y | 77.49820 | -73.99356 | 3.50464 |
| z | -50.17154 | 49.69445 | -0.47710 |
| μ [Debye] | 9.43790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.93516087 | Eh |
| CPCM Dielectric | -0.01790791 | Eh |
| Nuclear Repulsion | 4871.27566756 | Eh |
| MP2 Energy | -1956.98531466 | Eh |
| Dispersion correction | -0.072945084 | Eh |
Report data
This HTML file
