GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-18-t3-boh3/3k-phjohnphos-18-t3-boh3-orcasp 3k-phjohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4388 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.009806 |
| Pd1 | C12 | 2.011241 |
| Pd1 | O4 | 2.192513 |
| Pd1 | P31 | 2.406054 |
| O2 | H3 | 0.978250 |
| O4 | H6 | 0.983262 |
| O4 | H5 | 0.989078 |
| O7 | B9 | 1.391424 |
| O7 | H8 | 0.973107 |
| B9 | O10 | 1.387623 |
| B9 | O11 | 1.355091 |
| O10 | H29 | 0.973052 |
| O11 | H30 | 1.032991 |
| C12 | C13 | 1.394716 |
| C12 | C14 | 1.431497 |
| C13 | H24 | 1.102654 |
| C13 | C17 | 1.428675 |
| C14 | C15 | 1.390445 |
| C14 | H22 | 1.102199 |
| C15 | C16 | 1.424674 |
| C15 | H23 | 1.102613 |
| C16 | C21 | 1.426277 |
| C16 | C17 | 1.443789 |
| C17 | C18 | 1.427189 |
| C18 | C19 | 1.386877 |
| C18 | H27 | 1.101397 |
| C19 | C20 | 1.422386 |
| C19 | H28 | 1.100881 |
| C20 | C21 | 1.387048 |
| C20 | H25 | 1.100753 |
| C21 | H26 | 1.101769 |
| P31 | C32 | 1.860294 |
| P31 | C53 | 1.841553 |
| P31 | C64 | 1.843127 |
| C32 | C51 | 1.411451 |
| C32 | C33 | 1.426207 |
| C33 | C34 | 1.488715 |
| C33 | C45 | 1.415813 |
| C34 | C35 | 1.419268 |
| C34 | C43 | 1.414173 |
| C35 | C37 | 1.404914 |
| C35 | H36 | 1.101593 |
| C37 | H38 | 1.100623 |
| C37 | C39 | 1.404295 |
| C39 | H40 | 1.100129 |
| C39 | C41 | 1.402833 |
| C41 | C43 | 1.403216 |
| C41 | H42 | 1.099625 |
| C43 | H44 | 1.098225 |
| C45 | C47 | 1.398640 |
| C45 | H46 | 1.100365 |
| C47 | C49 | 1.402394 |
| C47 | H48 | 1.100470 |
| C49 | C51 | 1.400192 |
| C49 | H50 | 1.100386 |
| C51 | H52 | 1.099806 |
| C53 | C54 | 1.410990 |
| C53 | C62 | 1.408341 |
| C54 | H55 | 1.101378 |
| C54 | C56 | 1.401174 |
| C56 | C58 | 1.403596 |
| C56 | H57 | 1.100686 |
| C58 | H59 | 1.100328 |
| C58 | C60 | 1.403202 |
| C60 | C62 | 1.403599 |
| C60 | H61 | 1.101001 |
| C62 | H63 | 1.100056 |
| C64 | C73 | 1.413361 |
| C64 | C65 | 1.411478 |
| C65 | C67 | 1.403719 |
| C65 | H66 | 1.100099 |
| C67 | C69 | 1.402872 |
| C67 | H68 | 1.100774 |
| C69 | H70 | 1.100794 |
| C69 | C71 | 1.404442 |
| C71 | C73 | 1.402234 |
| C71 | H72 | 1.100714 |
| C73 | H74 | 1.099804 |
Solvation input
| CPCM Dielectric | -0.02101509Eh |
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 | -2179.58390981 | Eh |
| Nuclear Repulsion | 5570.73002187 | Eh |
| Electronic Energy | -7750.31393167 | Eh |
| One Electron Energy | -14128.93836539 | Eh |
| Two Electron Energy | 6378.62443372 | Eh |
| Potential Energy | -4272.36659952 | Eh |
| Kinetic Energy | 2092.78268972 | Eh |
| Virial Ratio | 2.04147646 | |
| MP2 Energy | -2182.98085258 | Eh |
| Dispersion correction | -0.075967572 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.90950 | -40.60572 | 2.30378 |
| y | -10.11511 | 12.42271 | 2.30760 |
| z | 8.42319 | -8.96535 | -0.54216 |
| μ [Debye] | 8.40193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.58390981 | Eh |
| CPCM Dielectric | -0.02101509 | Eh |
| Nuclear Repulsion | 5570.73002187 | Eh |
| MP2 Energy | -2182.98085258 | Eh |
| Dispersion correction | -0.075967572 | Eh |
Report data
This HTML file
