GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-24-t5/3l-phdavephos-24-t5-orcasp 3l-phdavephos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4322 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.987412 |
| Pd1 | C10 | 2.014317 |
| Pd1 | O2 | 2.176536 |
| Pd1 | P31 | 2.415935 |
| O2 | H3 | 0.988934 |
| O2 | B4 | 1.395917 |
| B4 | O5 | 1.378261 |
| B4 | O6 | 1.365500 |
| O5 | H30 | 0.987989 |
| O6 | H29 | 0.972631 |
| O7 | H9 | 0.979512 |
| O7 | H8 | 0.977168 |
| C10 | C12 | 1.431718 |
| C10 | C11 | 1.394745 |
| C11 | C15 | 1.430961 |
| C11 | H22 | 1.103065 |
| C12 | C13 | 1.389837 |
| C12 | H20 | 1.100744 |
| C13 | C14 | 1.427601 |
| C13 | H21 | 1.102729 |
| C14 | C19 | 1.424707 |
| C14 | C15 | 1.442377 |
| C15 | C16 | 1.425931 |
| C16 | H25 | 1.101504 |
| C16 | C17 | 1.387615 |
| C17 | C18 | 1.421090 |
| C17 | H26 | 1.100792 |
| C18 | H23 | 1.100583 |
| C18 | C19 | 1.387687 |
| C19 | H24 | 1.101543 |
| O27 | H28 | 0.978182 |
| P31 | C43 | 1.841874 |
| P31 | C32 | 1.846912 |
| P31 | C54 | 1.851424 |
| C32 | C41 | 1.411147 |
| C32 | C33 | 1.412275 |
| C33 | C35 | 1.403214 |
| C33 | H34 | 1.105371 |
| C35 | C37 | 1.404275 |
| C35 | H36 | 1.101045 |
| C37 | C39 | 1.403836 |
| C37 | H38 | 1.100986 |
| C39 | H40 | 1.100875 |
| C39 | C41 | 1.403356 |
| C41 | H42 | 1.099996 |
| C43 | C44 | 1.409280 |
| C43 | C52 | 1.409875 |
| C44 | H45 | 1.100747 |
| C44 | C46 | 1.402055 |
| C46 | H47 | 1.100157 |
| C46 | C48 | 1.404067 |
| C48 | H49 | 1.100588 |
| C48 | C50 | 1.404669 |
| C50 | H51 | 1.100770 |
| C50 | C52 | 1.403725 |
| C52 | H53 | 1.101284 |
| C54 | C63 | 1.424646 |
| C54 | C55 | 1.410927 |
| C55 | C56 | 1.401359 |
| C55 | H62 | 1.099903 |
| C56 | H57 | 1.100404 |
| C56 | C58 | 1.402963 |
| C58 | C60 | 1.400285 |
| C58 | H59 | 1.100698 |
| C60 | C63 | 1.411816 |
| C60 | H61 | 1.100527 |
| C63 | C64 | 1.494605 |
| C64 | C73 | 1.440470 |
| C64 | C65 | 1.408639 |
| C65 | H66 | 1.097565 |
| C65 | C67 | 1.405841 |
| C67 | H68 | 1.099548 |
| C67 | C69 | 1.406346 |
| C69 | H70 | 1.100624 |
| C69 | C71 | 1.396194 |
| C71 | H72 | 1.097034 |
| C71 | C73 | 1.427876 |
| C73 | N74 | 1.383556 |
| N74 | C75 | 1.459496 |
| N74 | C79 | 1.450443 |
| C75 | H78 | 1.109659 |
| C75 | H77 | 1.106252 |
| C75 | H76 | 1.112159 |
| C79 | H80 | 1.117060 |
| C79 | H82 | 1.108042 |
| C79 | H81 | 1.107399 |
Solvation input
| CPCM Dielectric | -0.01983158Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.10911112 | Eh |
| Nuclear Repulsion | 6390.41297325 | Eh |
| Electronic Energy | -8703.52208437 | Eh |
| One Electron Energy | -15945.12657966 | Eh |
| Two Electron Energy | 7241.60449529 | Eh |
| Potential Energy | -4538.82779887 | Eh |
| Kinetic Energy | 2225.71868774 | Eh |
| Virial Ratio | 2.03926391 | |
| MP2 Energy | -2316.76851819 | Eh |
| Dispersion correction | -0.084162601 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.32755 | -9.04434 | 1.28321 |
| y | -29.75323 | 28.46652 | -1.28671 |
| z | -33.53116 | 32.63628 | -0.89487 |
| μ [Debye] | 5.14866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.10911112 | Eh |
| CPCM Dielectric | -0.01983158 | Eh |
| Nuclear Repulsion | 6390.41297325 | Eh |
| MP2 Energy | -2316.76851819 | Eh |
| Dispersion correction | -0.084162601 | Eh |
Report data
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