GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-22-c5/3k-phjohnphos-22-c5-orcasp 3k-phjohnphos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4380 |
| 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 | 2.083490 |
| Pd1 | C10 | 1.990182 |
| Pd1 | O27 | 2.246508 |
| Pd1 | P31 | 2.240934 |
| O2 | B4 | 1.335888 |
| H3 | O27 | 0.976780 |
| B4 | O5 | 1.386840 |
| B4 | O6 | 1.428233 |
| O5 | H29 | 0.973802 |
| O6 | H30 | 0.973999 |
| O7 | H9 | 0.976495 |
| O7 | H8 | 0.993918 |
| C10 | C11 | 1.389141 |
| C10 | C12 | 1.430762 |
| C11 | H22 | 1.098132 |
| C11 | C15 | 1.428457 |
| C12 | H20 | 1.101719 |
| C12 | C13 | 1.387853 |
| C13 | C14 | 1.425932 |
| C13 | H21 | 1.102281 |
| C14 | C19 | 1.425164 |
| C14 | C15 | 1.441384 |
| C15 | C16 | 1.426126 |
| C16 | C17 | 1.387736 |
| C16 | H25 | 1.101973 |
| C17 | H26 | 1.100985 |
| C17 | C18 | 1.421565 |
| C18 | H23 | 1.100771 |
| C18 | C19 | 1.388016 |
| C19 | H24 | 1.101721 |
| O27 | H28 | 1.011020 |
| P31 | C32 | 1.860259 |
| P31 | C64 | 1.845559 |
| P31 | C53 | 1.833181 |
| C32 | C33 | 1.412149 |
| C32 | C41 | 1.425297 |
| C33 | H34 | 1.099350 |
| C33 | C35 | 1.403115 |
| C35 | H36 | 1.100395 |
| C35 | C37 | 1.401364 |
| C37 | H40 | 1.100464 |
| C37 | C38 | 1.401875 |
| C38 | C41 | 1.410525 |
| C38 | H39 | 1.100529 |
| C41 | C42 | 1.494294 |
| C42 | C51 | 1.410419 |
| C42 | C43 | 1.410670 |
| C43 | C45 | 1.401301 |
| C43 | H44 | 1.100045 |
| C45 | H46 | 1.100539 |
| C45 | C47 | 1.404168 |
| C47 | H50 | 1.100624 |
| C47 | C48 | 1.402991 |
| C48 | H49 | 1.100668 |
| C48 | C51 | 1.405323 |
| C51 | H52 | 1.100332 |
| C53 | C62 | 1.411964 |
| C53 | C54 | 1.406260 |
| C54 | H55 | 1.098865 |
| C54 | C56 | 1.403132 |
| C56 | H57 | 1.100134 |
| C56 | C58 | 1.402743 |
| C58 | C60 | 1.405256 |
| C58 | H59 | 1.100695 |
| C60 | H61 | 1.100700 |
| C60 | C62 | 1.401157 |
| C62 | H63 | 1.101190 |
| C64 | C65 | 1.413633 |
| C64 | C73 | 1.407214 |
| C65 | C67 | 1.401052 |
| C65 | H66 | 1.102502 |
| C67 | H68 | 1.100373 |
| C67 | C69 | 1.405294 |
| C69 | H70 | 1.100516 |
| C69 | C71 | 1.402909 |
| C71 | H72 | 1.100515 |
| C71 | C73 | 1.404497 |
| C73 | H74 | 1.099002 |
Solvation input
| CPCM Dielectric | -0.02258287Eh |
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 | -2179.60700325 | Eh |
| Nuclear Repulsion | 5677.01343919 | Eh |
| Electronic Energy | -7856.62044244 | Eh |
| One Electron Energy | -14340.43088756 | Eh |
| Two Electron Energy | 6483.81044513 | Eh |
| Potential Energy | -4272.41928365 | Eh |
| Kinetic Energy | 2092.81228040 | Eh |
| Virial Ratio | 2.04147277 | |
| MP2 Energy | -2183.01121178 | Eh |
| Dispersion correction | -0.078054630 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.27600 | 68.45696 | 0.18096 |
| y | 55.44793 | -51.41467 | 4.03325 |
| z | -66.11168 | 64.71947 | -1.39221 |
| μ [Debye] | 10.85504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.60700325 | Eh |
| CPCM Dielectric | -0.02258287 | Eh |
| Nuclear Repulsion | 5677.01343919 | Eh |
| MP2 Energy | -2183.01121178 | Eh |
| Dispersion correction | -0.078054630 | Eh |
Report data
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