GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-14-ts-t1-t2/3d-pcpt3-14-ts-t1-t2-orcasp 3d-pcpt3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4936 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.106824 |
| Pd1 | C9 | 2.154757 |
| Pd1 | O2 | 1.989021 |
| Pd1 | P28 | 2.290508 |
| O2 | H3 | 0.978239 |
| O4 | H6 | 0.977641 |
| O4 | B7 | 1.489132 |
| O5 | H27 | 0.971812 |
| O5 | B7 | 1.417581 |
| B7 | O8 | 1.409555 |
| O8 | H26 | 0.971440 |
| C9 | C10 | 1.402485 |
| C9 | C11 | 1.436349 |
| C10 | H21 | 1.103844 |
| C10 | C14 | 1.425021 |
| C11 | H19 | 1.101012 |
| C11 | C12 | 1.385913 |
| C12 | H20 | 1.102193 |
| C12 | C13 | 1.428075 |
| C13 | C18 | 1.424671 |
| C13 | C14 | 1.444480 |
| C14 | C15 | 1.427132 |
| C15 | H24 | 1.101557 |
| C15 | C16 | 1.386659 |
| C16 | H25 | 1.100627 |
| C16 | C17 | 1.421910 |
| C17 | C18 | 1.387973 |
| C17 | H22 | 1.100706 |
| C18 | H23 | 1.101449 |
| P28 | C43 | 1.862415 |
| P28 | C57 | 1.875259 |
| P28 | C29 | 1.857129 |
| C29 | C30 | 1.563477 |
| C29 | C39 | 1.551072 |
| C29 | H42 | 1.112129 |
| C30 | H38 | 1.109294 |
| C30 | C31 | 1.545007 |
| C30 | H37 | 1.108760 |
| C31 | H32 | 1.108636 |
| C31 | H33 | 1.108426 |
| C31 | C34 | 1.534759 |
| C34 | H35 | 1.113187 |
| C34 | C39 | 1.534146 |
| C34 | H36 | 1.108886 |
| C39 | H40 | 1.108133 |
| C39 | H41 | 1.107013 |
| C43 | H44 | 1.108743 |
| C43 | C45 | 1.562361 |
| C43 | C54 | 1.556526 |
| C45 | H53 | 1.108133 |
| C45 | C47 | 1.537640 |
| C45 | H46 | 1.110222 |
| C47 | H48 | 1.108400 |
| C47 | C49 | 1.533952 |
| C47 | H52 | 1.111595 |
| C49 | H51 | 1.108803 |
| C49 | C54 | 1.539249 |
| C49 | H50 | 1.111704 |
| C54 | H56 | 1.111068 |
| C54 | H55 | 1.107388 |
| C57 | H58 | 1.110212 |
| C57 | C59 | 1.542641 |
| C57 | C68 | 1.552796 |
| C59 | H60 | 1.107572 |
| C59 | C62 | 1.535631 |
| C59 | H61 | 1.112298 |
| C62 | H67 | 1.108277 |
| C62 | C64 | 1.549804 |
| C62 | H63 | 1.109642 |
| C64 | C68 | 1.554140 |
| C64 | H65 | 1.108661 |
| C64 | H66 | 1.108288 |
| C68 | H69 | 1.109906 |
| C68 | H70 | 1.107321 |
Solvation input
| CPCM Dielectric | -0.01324930Eh |
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 | -1766.07113095 | Eh |
| Nuclear Repulsion | 4081.38166716 | Eh |
| Electronic Energy | -5847.45279811 | Eh |
| One Electron Energy | -10595.65805818 | Eh |
| Two Electron Energy | 4748.20526008 | Eh |
| Potential Energy | -3446.95351422 | Eh |
| Kinetic Energy | 1680.88238327 | Eh |
| Virial Ratio | 2.05068097 | |
| MP2 Energy | -1768.83196154 | Eh |
| Dispersion correction | -0.062243229 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.84094 | -24.73860 | 1.10235 |
| y | 41.68963 | -41.11032 | 0.57930 |
| z | -3.92061 | 4.64103 | 0.72041 |
| μ [Debye] | 3.65680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.07113095 | Eh |
| CPCM Dielectric | -0.0132493 | Eh |
| Nuclear Repulsion | 4081.38166716 | Eh |
| MP2 Energy | -1768.83196154 | Eh |
| Dispersion correction | -0.062243229 | Eh |
Report data
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