GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-orcasp 3e_pcy3_6ome07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5738 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H48BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.973012 |
| Pd1 | P30 | 2.233378 |
| Pd1 | O7 | 2.181060 |
| O2 | H3 | 0.973757 |
| O2 | B4 | 1.494238 |
| B4 | O5 | 1.438597 |
| B4 | O7 | 1.544973 |
| B4 | O6 | 1.468671 |
| O5 | H28 | 0.972248 |
| O6 | H29 | 0.974360 |
| O7 | H8 | 0.974201 |
| O9 | H10 | 0.976794 |
| O9 | H11 | 1.010515 |
| H12 | C14 | 1.099740 |
| H13 | C15 | 1.101868 |
| C14 | C17 | 1.429666 |
| C14 | C15 | 1.387757 |
| C15 | C18 | 1.428023 |
| H16 | C19 | 1.100124 |
| C17 | C20 | 1.393444 |
| C18 | C21 | 1.444148 |
| C18 | C19 | 1.418691 |
| C19 | C22 | 1.395273 |
| C20 | C21 | 1.427612 |
| C20 | H23 | 1.101866 |
| C21 | C24 | 1.423267 |
| C22 | C25 | 1.426789 |
| C22 | O82 | 1.365167 |
| C24 | H26 | 1.101597 |
| C24 | C25 | 1.388562 |
| C25 | H27 | 1.098219 |
| P30 | C48 | 1.866052 |
| P30 | C31 | 1.886213 |
| P30 | C65 | 1.875069 |
| C31 | H44 | 1.115246 |
| C31 | C45 | 1.540183 |
| C31 | C32 | 1.541462 |
| C32 | H42 | 1.107991 |
| C32 | C33 | 1.534130 |
| C32 | H43 | 1.111521 |
| C33 | C36 | 1.532980 |
| C33 | H34 | 1.109864 |
| C33 | H35 | 1.113799 |
| C36 | C39 | 1.533232 |
| C36 | H37 | 1.110165 |
| C36 | H38 | 1.113561 |
| C39 | H41 | 1.110326 |
| C39 | H40 | 1.113496 |
| C39 | C45 | 1.537887 |
| C45 | H46 | 1.110952 |
| C45 | H47 | 1.108554 |
| C48 | C49 | 1.540561 |
| C48 | H64 | 1.114509 |
| C48 | C61 | 1.537659 |
| C49 | H51 | 1.110483 |
| C49 | H50 | 1.109502 |
| C49 | C52 | 1.534207 |
| C52 | H53 | 1.109864 |
| C52 | C54 | 1.534975 |
| C52 | H60 | 1.113751 |
| C54 | H56 | 1.110182 |
| C54 | C57 | 1.534488 |
| C54 | H55 | 1.113662 |
| C57 | H58 | 1.110428 |
| C57 | H59 | 1.113334 |
| C57 | C61 | 1.537371 |
| C61 | H63 | 1.109948 |
| C61 | H62 | 1.111995 |
| C65 | C79 | 1.541176 |
| C65 | H78 | 1.113229 |
| C65 | C66 | 1.541157 |
| C66 | H67 | 1.110959 |
| C66 | H68 | 1.110427 |
| C66 | C69 | 1.534223 |
| C69 | H70 | 1.110310 |
| C69 | C72 | 1.532857 |
| C69 | H71 | 1.113780 |
| C72 | C74 | 1.532715 |
| C72 | H77 | 1.110181 |
| C72 | H73 | 1.113211 |
| C74 | C79 | 1.535477 |
| C74 | H75 | 1.114130 |
| C74 | H76 | 1.109895 |
| C79 | H81 | 1.108964 |
| C79 | H80 | 1.107178 |
| O82 | C83 | 1.412775 |
| C83 | H86 | 1.113916 |
| C83 | H85 | 1.113779 |
| C83 | H84 | 1.106140 |
Solvation input
| CPCM Dielectric | -0.01707645Eh |
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 | -2074.17301943 | Eh |
| Nuclear Repulsion | 5375.20525018 | Eh |
| Electronic Energy | -7449.37826962 | Eh |
| One Electron Energy | -13597.78329532 | Eh |
| Two Electron Energy | 6148.40502570 | Eh |
| Potential Energy | -4062.14246089 | Eh |
| Kinetic Energy | 1987.96944146 | Eh |
| Virial Ratio | 2.04336263 | |
| MP2 Energy | -2077.48327102 | Eh |
| Dispersion correction | -0.074492873 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 99.32192 | -98.09312 | 1.22880 |
| y | 84.12853 | -81.97326 | 2.15527 |
| z | 26.67097 | -25.24069 | 1.43028 |
| μ [Debye] | 7.27898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.17301943 | Eh |
| CPCM Dielectric | -0.01707645 | Eh |
| Nuclear Repulsion | 5375.20525018 | Eh |
| MP2 Energy | -2077.48327102 | Eh |
| Dispersion correction | -0.074492873 | Eh |
Report data
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