GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-13-t1 9b-cptjohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/610 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.989231 |
| Pd1 | C10 | 2.380345 |
| Pd1 | O4 | 2.095604 |
| Pd1 | C9 | 2.314665 |
| Pd1 | P28 | 2.292070 |
| O2 | H3 | 0.978486 |
| O4 | H6 | 0.982382 |
| O4 | B7 | 1.572629 |
| O5 | B7 | 1.455034 |
| O5 | H26 | 0.972013 |
| B7 | O8 | 1.440499 |
| B7 | C9 | 1.648117 |
| O8 | H27 | 0.973622 |
| C9 | C11 | 1.442200 |
| C9 | C10 | 1.416743 |
| C10 | H21 | 1.102640 |
| C10 | C14 | 1.441176 |
| C11 | C12 | 1.379404 |
| C11 | H19 | 1.100442 |
| C12 | C13 | 1.435979 |
| C12 | H20 | 1.102050 |
| C13 | C14 | 1.439908 |
| C13 | C18 | 1.423017 |
| C14 | C15 | 1.421027 |
| C15 | C16 | 1.391105 |
| C15 | H24 | 1.100872 |
| C16 | C17 | 1.417644 |
| C16 | H25 | 1.100562 |
| C17 | H22 | 1.100536 |
| C17 | C18 | 1.390347 |
| C18 | H23 | 1.101324 |
| P28 | C64 | 1.864416 |
| P28 | C50 | 1.851365 |
| P28 | C29 | 1.853701 |
| C29 | C38 | 1.422489 |
| C29 | C30 | 1.413883 |
| C30 | H31 | 1.100892 |
| C30 | C32 | 1.399325 |
| C32 | C34 | 1.402948 |
| C32 | H33 | 1.100341 |
| C34 | C36 | 1.398406 |
| C34 | H35 | 1.100464 |
| C36 | C38 | 1.415109 |
| C36 | H37 | 1.100481 |
| C38 | C39 | 1.487845 |
| C39 | C48 | 1.411925 |
| C39 | C40 | 1.413802 |
| C40 | H41 | 1.101269 |
| C40 | C42 | 1.404143 |
| C42 | C44 | 1.404419 |
| C42 | H43 | 1.099643 |
| C44 | C45 | 1.403006 |
| C44 | H47 | 1.100610 |
| C45 | H46 | 1.100070 |
| C45 | C48 | 1.403468 |
| C48 | H49 | 1.098086 |
| C50 | H51 | 1.112912 |
| C50 | C52 | 1.542329 |
| C50 | C61 | 1.558304 |
| C52 | C54 | 1.534729 |
| C52 | H60 | 1.108984 |
| C52 | H53 | 1.108720 |
| C54 | H59 | 1.108808 |
| C54 | H55 | 1.112718 |
| C54 | C56 | 1.538233 |
| C56 | H57 | 1.108366 |
| C56 | H58 | 1.108051 |
| C56 | C61 | 1.550741 |
| C61 | H62 | 1.108652 |
| C61 | H63 | 1.105016 |
| C64 | H65 | 1.112230 |
| C64 | C66 | 1.562666 |
| C64 | C75 | 1.546215 |
| C66 | H67 | 1.107994 |
| C66 | C68 | 1.548940 |
| C66 | H74 | 1.110070 |
| C68 | C70 | 1.536419 |
| C68 | H69 | 1.108439 |
| C68 | H73 | 1.109957 |
| C70 | C75 | 1.534386 |
| C70 | H72 | 1.109214 |
| C70 | H71 | 1.112994 |
| C75 | H76 | 1.107592 |
| C75 | H77 | 1.109421 |
Solvation input
| CPCM Dielectric | -0.01553933Eh |
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 | -2032.04668493 | Eh |
| Nuclear Repulsion | 5438.10938802 | Eh |
| Electronic Energy | -7470.15607295 | Eh |
| One Electron Energy | -13663.29506474 | Eh |
| Two Electron Energy | 6193.13899179 | Eh |
| Potential Energy | -3977.80620666 | Eh |
| Kinetic Energy | 1945.75952173 | Eh |
| Virial Ratio | 2.04434626 | |
| MP2 Energy | -2035.26745554 | Eh |
| Dispersion correction | -0.077448983 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.52218 | -41.12504 | 1.39714 |
| y | 23.10966 | -22.71835 | 0.39131 |
| z | 0.18793 | 0.62555 | 0.81348 |
| μ [Debye] | 4.22801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.04668493 | Eh |
| CPCM Dielectric | -0.01553933 | Eh |
| Nuclear Repulsion | 5438.10938802 | Eh |
| MP2 Energy | -2035.26745554 | Eh |
| Dispersion correction | -0.077448983 | Eh |
Report data
This HTML file
