GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-17-ts-t2-t3/3f-pcy2tbu-17-ts-t2-t3-orcasp 3f-pcy2tbu-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4740 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.401301 |
| Pd1 | O2 | 2.002659 |
| Pd1 | C12 | 2.027340 |
| O2 | H3 | 0.977040 |
| O4 | H5 | 0.983535 |
| O4 | H6 | 0.977230 |
| O7 | H8 | 0.973983 |
| O7 | B9 | 1.392081 |
| B9 | O11 | 1.364599 |
| B9 | O10 | 1.373265 |
| O10 | H29 | 0.973862 |
| O11 | H30 | 0.989391 |
| C12 | C14 | 1.433903 |
| C12 | C13 | 1.398628 |
| C13 | C17 | 1.430066 |
| C13 | H24 | 1.101934 |
| C14 | H22 | 1.102096 |
| C14 | C15 | 1.387427 |
| C15 | C16 | 1.425826 |
| C15 | H23 | 1.102472 |
| C16 | C21 | 1.425360 |
| C16 | C17 | 1.441916 |
| C17 | C18 | 1.426225 |
| C18 | C19 | 1.387427 |
| C18 | H27 | 1.101659 |
| C19 | C20 | 1.421564 |
| C19 | H28 | 1.100849 |
| C20 | H25 | 1.100663 |
| C20 | C21 | 1.387563 |
| C21 | H26 | 1.101613 |
| P31 | C62 | 1.881224 |
| P31 | C32 | 1.925423 |
| P31 | C45 | 1.872034 |
| C32 | C41 | 1.536963 |
| C32 | C37 | 1.540699 |
| C32 | C33 | 1.543488 |
| C33 | H34 | 1.111024 |
| C33 | H36 | 1.107896 |
| C33 | H35 | 1.110343 |
| C37 | H39 | 1.108014 |
| C37 | H40 | 1.111004 |
| C37 | H38 | 1.109843 |
| C41 | H44 | 1.107536 |
| C41 | H43 | 1.107699 |
| C41 | H42 | 1.111261 |
| C45 | C58 | 1.537481 |
| C45 | H61 | 1.110787 |
| C45 | C46 | 1.542600 |
| C46 | C49 | 1.533565 |
| C46 | H48 | 1.110260 |
| C46 | H47 | 1.106894 |
| C49 | H57 | 1.113078 |
| C49 | C51 | 1.533786 |
| C49 | H50 | 1.110246 |
| C51 | C54 | 1.533545 |
| C51 | H53 | 1.110403 |
| C51 | H52 | 1.114028 |
| C54 | C58 | 1.537378 |
| C54 | H55 | 1.110613 |
| C54 | H56 | 1.113296 |
| C58 | H60 | 1.109044 |
| C58 | H59 | 1.112709 |
| C62 | C76 | 1.543666 |
| C62 | H63 | 1.112917 |
| C62 | C64 | 1.541905 |
| C64 | H66 | 1.108621 |
| C64 | H65 | 1.106985 |
| C64 | C67 | 1.533920 |
| C67 | H68 | 1.113419 |
| C67 | H69 | 1.109985 |
| C67 | C70 | 1.531057 |
| C70 | C71 | 1.531166 |
| C70 | H74 | 1.110036 |
| C70 | H75 | 1.114834 |
| C71 | H72 | 1.113516 |
| C71 | H73 | 1.110136 |
| C71 | C76 | 1.534603 |
| C76 | H77 | 1.108384 |
| C76 | H78 | 1.111935 |
Solvation input
| CPCM Dielectric | -0.01408341Eh |
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 | -1882.71292949 | Eh |
| Nuclear Repulsion | 4544.46507612 | Eh |
| Electronic Energy | -6427.17800561 | Eh |
| One Electron Energy | -11678.47081041 | Eh |
| Two Electron Energy | 5251.29280480 | Eh |
| Potential Energy | -3679.95184983 | Eh |
| Kinetic Energy | 1797.23892034 | Eh |
| Virial Ratio | 2.04755851 | |
| MP2 Energy | -1885.68845121 | Eh |
| Dispersion correction | -0.067483166 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.61261 | -71.75495 | 1.85766 |
| y | -24.17293 | 23.42179 | -0.75114 |
| z | -0.82936 | 1.62177 | 0.79241 |
| μ [Debye] | 5.47698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.71292949 | Eh |
| CPCM Dielectric | -0.01408341 | Eh |
| Nuclear Repulsion | 4544.46507612 | Eh |
| MP2 Energy | -1885.68845121 | Eh |
| Dispersion correction | -0.067483166 | Eh |
Report data
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