GENERAL INFO
| Title: | /2d-potol3/2d-potol3-24-t5 2d-potol3-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1994 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.021051 |
| Pd1 | O27 | 1.984795 |
| Pd1 | O2 | 2.185077 |
| Pd1 | P31 | 2.410919 |
| O2 | H3 | 0.978605 |
| O2 | B4 | 1.463542 |
| B4 | O6 | 1.413426 |
| B4 | O5 | 1.402601 |
| B4 | O7 | 1.771048 |
| O5 | H30 | 0.972207 |
| O6 | H29 | 0.972481 |
| O7 | H8 | 1.002110 |
| O7 | H9 | 0.979541 |
| C10 | C12 | 1.434896 |
| C10 | C11 | 1.400380 |
| C11 | H22 | 1.102703 |
| C11 | C15 | 1.430505 |
| C12 | H20 | 1.101079 |
| C12 | C13 | 1.388240 |
| C13 | H21 | 1.102310 |
| C13 | C14 | 1.426549 |
| C14 | C15 | 1.443165 |
| C14 | C19 | 1.425565 |
| C15 | C16 | 1.426959 |
| C16 | H25 | 1.101741 |
| C16 | C17 | 1.387443 |
| C17 | C18 | 1.421734 |
| C17 | H26 | 1.100827 |
| C18 | H23 | 1.100626 |
| C18 | C19 | 1.387593 |
| C19 | H24 | 1.101546 |
| O27 | H28 | 0.977566 |
| P31 | C60 | 1.849459 |
| P31 | C32 | 1.851074 |
| P31 | C46 | 1.840499 |
| C32 | C33 | 1.430439 |
| C32 | C44 | 1.413392 |
| C33 | C34 | 1.504214 |
| C33 | C38 | 1.409640 |
| C34 | H35 | 1.106200 |
| C34 | H37 | 1.108671 |
| C34 | H36 | 1.117251 |
| C38 | H39 | 1.101430 |
| C38 | C40 | 1.402831 |
| C40 | C42 | 1.401480 |
| C40 | H41 | 1.100645 |
| C42 | C44 | 1.403399 |
| C42 | H43 | 1.100269 |
| C44 | H45 | 1.100219 |
| C46 | C47 | 1.409364 |
| C46 | C55 | 1.423364 |
| C47 | H48 | 1.100713 |
| C47 | C49 | 1.400869 |
| C49 | H50 | 1.100390 |
| C49 | C51 | 1.402547 |
| C51 | C52 | 1.401560 |
| C51 | H54 | 1.100778 |
| C52 | H53 | 1.101440 |
| C52 | C55 | 1.410927 |
| C55 | C56 | 1.502978 |
| C56 | H58 | 1.118870 |
| C56 | H57 | 1.106855 |
| C56 | H59 | 1.109695 |
| C60 | C61 | 1.411952 |
| C60 | C69 | 1.425034 |
| C61 | C63 | 1.400823 |
| C61 | H62 | 1.101807 |
| C63 | C65 | 1.400931 |
| C63 | H64 | 1.100277 |
| C65 | H68 | 1.100916 |
| C65 | C66 | 1.402310 |
| C66 | C69 | 1.410841 |
| C66 | H67 | 1.101673 |
| C69 | C70 | 1.507301 |
| C70 | H73 | 1.109059 |
| C70 | H71 | 1.107035 |
| C70 | H72 | 1.107083 |
Solvation input
| CPCM Dielectric | -0.01911954Eh |
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 | -2066.75684092 | Eh |
| Nuclear Repulsion | 5104.97217413 | Eh |
| Electronic Energy | -7171.72901505 | Eh |
| One Electron Energy | -13046.67284775 | Eh |
| Two Electron Energy | 5874.94383270 | Eh |
| Potential Energy | -4047.14710781 | Eh |
| Kinetic Energy | 1980.39026689 | Eh |
| Virial Ratio | 2.04361089 | |
| MP2 Energy | -2069.97820086 | Eh |
| Dispersion correction | -0.071901049 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.33476 | -51.67643 | 1.65832 |
| y | 12.44407 | -10.64488 | 1.79919 |
| z | -25.75111 | 25.46819 | -0.28292 |
| μ [Debye] | 6.26086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.75684092 | Eh |
| CPCM Dielectric | -0.01911954 | Eh |
| Nuclear Repulsion | 5104.97217413 | Eh |
| MP2 Energy | -2069.97820086 | Eh |
| Dispersion correction | -0.071901049 | Eh |
Report data
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