GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-orcasp 3d-pcpt3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4930 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.022002 |
| Pd1 | O2 | 1.999605 |
| Pd1 | P31 | 2.385634 |
| O2 | H3 | 0.977709 |
| O4 | H6 | 0.985633 |
| O4 | H5 | 0.976714 |
| O7 | H8 | 0.973200 |
| O7 | B9 | 1.386938 |
| B9 | O10 | 1.374919 |
| B9 | O11 | 1.366904 |
| O10 | H29 | 0.973777 |
| O11 | H30 | 0.995470 |
| C12 | C14 | 1.433376 |
| C12 | C13 | 1.397210 |
| C13 | C17 | 1.430039 |
| C13 | H24 | 1.102340 |
| C14 | H22 | 1.102246 |
| C14 | C15 | 1.387916 |
| C15 | C16 | 1.425837 |
| C15 | H23 | 1.102430 |
| C16 | C21 | 1.425584 |
| C16 | C17 | 1.442588 |
| C17 | C18 | 1.426288 |
| C18 | C19 | 1.387340 |
| C18 | H27 | 1.101644 |
| C19 | H28 | 1.100839 |
| C19 | C20 | 1.421630 |
| C20 | C21 | 1.387423 |
| C20 | H25 | 1.100647 |
| C21 | H26 | 1.101603 |
| P31 | C32 | 1.870677 |
| P31 | C60 | 1.857394 |
| P31 | C46 | 1.863314 |
| C32 | C42 | 1.560645 |
| C32 | H45 | 1.110477 |
| C32 | C33 | 1.560801 |
| C33 | H40 | 1.106944 |
| C33 | H41 | 1.109902 |
| C33 | C34 | 1.537856 |
| C34 | H36 | 1.109137 |
| C34 | H35 | 1.115237 |
| C34 | C37 | 1.532805 |
| C37 | C42 | 1.537371 |
| C37 | H38 | 1.112155 |
| C37 | H39 | 1.108699 |
| C42 | H43 | 1.107845 |
| C42 | H44 | 1.112252 |
| C46 | H47 | 1.112819 |
| C46 | C48 | 1.554135 |
| C46 | C57 | 1.542727 |
| C48 | H56 | 1.107659 |
| C48 | H49 | 1.107728 |
| C48 | C50 | 1.555336 |
| C50 | H51 | 1.108113 |
| C50 | H55 | 1.108863 |
| C50 | C52 | 1.541481 |
| C52 | H54 | 1.108754 |
| C52 | H53 | 1.111325 |
| C52 | C57 | 1.535098 |
| C57 | H59 | 1.110532 |
| C57 | H58 | 1.107242 |
| C60 | C62 | 1.545089 |
| C60 | H61 | 1.107834 |
| C60 | C71 | 1.562867 |
| C62 | H63 | 1.112015 |
| C62 | C65 | 1.536216 |
| C62 | H64 | 1.108601 |
| C65 | H66 | 1.109157 |
| C65 | H70 | 1.111818 |
| C65 | C67 | 1.536795 |
| C67 | H69 | 1.111753 |
| C67 | H68 | 1.108348 |
| C67 | C71 | 1.545595 |
| C71 | H73 | 1.105694 |
| C71 | H72 | 1.106937 |
Solvation input
| CPCM Dielectric | -0.01284966Eh |
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 | -1842.34467647 | Eh |
| Nuclear Repulsion | 4294.69634369 | Eh |
| Electronic Energy | -6137.04102016 | Eh |
| One Electron Energy | -11126.44924641 | Eh |
| Two Electron Energy | 4989.40822625 | Eh |
| Potential Energy | -3599.43705834 | Eh |
| Kinetic Energy | 1757.09238187 | Eh |
| Virial Ratio | 2.04851896 | |
| MP2 Energy | -1845.22285067 | Eh |
| Dispersion correction | -0.063607645 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.47012 | -47.64590 | 1.82422 |
| y | -15.43350 | 15.06242 | -0.37108 |
| z | 2.57094 | -1.61940 | 0.95155 |
| μ [Debye] | 5.31408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.34467647 | Eh |
| CPCM Dielectric | -0.01284966 | Eh |
| Nuclear Repulsion | 4294.69634369 | Eh |
| MP2 Energy | -1845.22285067 | Eh |
| Dispersion correction | -0.063607645 | Eh |
Report data
This HTML file
