GENERAL INFO
| Title: | /3b-potol3/3b-potol3-14-ts-t1-t2/3b-potol3-14-ts-t1-t2-orcasp 3b-potol3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5058 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.098140 |
| Pd1 | C9 | 2.157290 |
| Pd1 | O2 | 1.983503 |
| Pd1 | P28 | 2.297363 |
| O2 | H3 | 0.979525 |
| O4 | B7 | 1.509334 |
| O4 | H6 | 0.977295 |
| O5 | B7 | 1.414068 |
| O5 | H27 | 0.972113 |
| B7 | O8 | 1.412924 |
| B7 | C9 | 1.920122 |
| O8 | H26 | 0.974107 |
| C9 | C10 | 1.404326 |
| C9 | C11 | 1.437504 |
| C10 | H21 | 1.103666 |
| C10 | C14 | 1.423890 |
| C11 | H19 | 1.100922 |
| C11 | C12 | 1.384067 |
| C12 | H20 | 1.102103 |
| C12 | C13 | 1.429744 |
| C13 | C18 | 1.423829 |
| C13 | C14 | 1.444251 |
| C14 | C15 | 1.426634 |
| C15 | C16 | 1.386793 |
| C15 | H24 | 1.101479 |
| C16 | H25 | 1.100552 |
| C16 | C17 | 1.421497 |
| C17 | C18 | 1.388577 |
| C17 | H22 | 1.100764 |
| C18 | H23 | 1.101377 |
| P28 | C29 | 1.840514 |
| P28 | C57 | 1.847018 |
| P28 | C43 | 1.834051 |
| C29 | C30 | 1.428715 |
| C29 | C41 | 1.411034 |
| C30 | C31 | 1.508378 |
| C30 | C35 | 1.411096 |
| C31 | H33 | 1.110219 |
| C31 | H32 | 1.113862 |
| C31 | H34 | 1.107504 |
| C35 | C37 | 1.402114 |
| C35 | H36 | 1.101582 |
| C37 | H38 | 1.100440 |
| C37 | C39 | 1.401187 |
| C39 | H40 | 1.100115 |
| C39 | C41 | 1.400705 |
| C41 | H42 | 1.099867 |
| C43 | C52 | 1.422694 |
| C43 | C44 | 1.409502 |
| C44 | H45 | 1.100565 |
| C44 | C46 | 1.400428 |
| C46 | C48 | 1.402875 |
| C46 | H47 | 1.100299 |
| C48 | H51 | 1.100734 |
| C48 | C49 | 1.401403 |
| C49 | H50 | 1.101313 |
| C49 | C52 | 1.410240 |
| C52 | C53 | 1.503216 |
| C53 | H56 | 1.106546 |
| C53 | H54 | 1.114011 |
| C53 | H55 | 1.109390 |
| C57 | C58 | 1.412031 |
| C57 | C66 | 1.424266 |
| C58 | C60 | 1.400356 |
| C58 | H59 | 1.102793 |
| C60 | C62 | 1.401565 |
| C60 | H61 | 1.100199 |
| C62 | C63 | 1.401412 |
| C62 | H65 | 1.100645 |
| C63 | H64 | 1.101499 |
| C63 | C66 | 1.411096 |
| C66 | C67 | 1.506247 |
| C67 | H69 | 1.106769 |
| C67 | H68 | 1.109259 |
| C67 | H70 | 1.106827 |
Solvation input
| CPCM Dielectric | -0.02012325Eh |
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 | -1990.48391234 | Eh |
| Nuclear Repulsion | 4864.39355154 | Eh |
| Electronic Energy | -6854.87746388 | Eh |
| One Electron Energy | -12460.21835816 | Eh |
| Two Electron Energy | 5605.34089427 | Eh |
| Potential Energy | -3894.79856968 | Eh |
| Kinetic Energy | 1904.31465734 | Eh |
| Virial Ratio | 2.04524948 | |
| MP2 Energy | -1993.58643132 | Eh |
| Dispersion correction | -0.070351616 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.14011 | -48.32567 | 1.81445 |
| y | 11.02456 | -11.48166 | -0.45710 |
| z | 23.48440 | -22.37270 | 1.11169 |
| μ [Debye] | 5.53215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.48391234 | Eh |
| CPCM Dielectric | -0.02012325 | Eh |
| Nuclear Repulsion | 4864.39355154 | Eh |
| MP2 Energy | -1993.58643132 | Eh |
| Dispersion correction | -0.070351616 | Eh |
Report data
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