GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-15-t2 3a-iprjohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1515 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.022215 |
| Pd1 | O2 | 1.981493 |
| Pd1 | O4 | 2.190738 |
| Pd1 | P28 | 2.399859 |
| O2 | H3 | 0.977603 |
| O4 | H6 | 0.984056 |
| O4 | B7 | 1.394525 |
| O5 | H27 | 0.986777 |
| O5 | B7 | 1.360825 |
| B7 | O8 | 1.371086 |
| O8 | H26 | 0.973499 |
| C9 | C10 | 1.396843 |
| C9 | C11 | 1.432430 |
| C10 | C14 | 1.430037 |
| C10 | H21 | 1.103356 |
| C11 | C12 | 1.386617 |
| C11 | H19 | 1.100991 |
| C12 | H20 | 1.102654 |
| C12 | C13 | 1.426706 |
| C13 | C18 | 1.425045 |
| C13 | C14 | 1.442359 |
| C14 | C15 | 1.425955 |
| C15 | C16 | 1.387711 |
| C15 | H24 | 1.101644 |
| C16 | H25 | 1.100884 |
| C16 | C17 | 1.421221 |
| C17 | C18 | 1.387902 |
| C17 | H22 | 1.100726 |
| C18 | H23 | 1.101758 |
| P28 | C29 | 1.862325 |
| P28 | C50 | 1.882308 |
| P28 | C60 | 1.879208 |
| C29 | C30 | 1.426795 |
| C29 | C48 | 1.414665 |
| C30 | C31 | 1.489723 |
| C30 | C42 | 1.416004 |
| C31 | C32 | 1.412192 |
| C31 | C40 | 1.418346 |
| C32 | H39 | 1.096239 |
| C32 | C33 | 1.404106 |
| C33 | H34 | 1.099815 |
| C33 | C35 | 1.402754 |
| C35 | C37 | 1.404867 |
| C35 | H36 | 1.100144 |
| C37 | H38 | 1.100317 |
| C37 | C40 | 1.405692 |
| C40 | H41 | 1.101091 |
| C42 | H43 | 1.100442 |
| C42 | C44 | 1.398155 |
| C44 | C46 | 1.401734 |
| C44 | H45 | 1.100463 |
| C46 | H47 | 1.100476 |
| C46 | C48 | 1.400118 |
| C48 | H49 | 1.098420 |
| C50 | H51 | 1.111170 |
| C50 | C56 | 1.533896 |
| C50 | C52 | 1.533788 |
| C52 | H54 | 1.108360 |
| C52 | H53 | 1.108652 |
| C52 | H55 | 1.109712 |
| C56 | H57 | 1.107309 |
| C56 | H58 | 1.109777 |
| C56 | H59 | 1.110053 |
| C60 | C66 | 1.529083 |
| C60 | C62 | 1.531772 |
| C60 | H61 | 1.111780 |
| C62 | H65 | 1.109905 |
| C62 | H63 | 1.107134 |
| C62 | H64 | 1.110884 |
| C66 | H69 | 1.109009 |
| C66 | H68 | 1.110420 |
| C66 | H67 | 1.108497 |
Solvation input
| CPCM Dielectric | -0.01695938Eh |
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 | -1877.72410385 | Eh |
| Nuclear Repulsion | 4421.73288946 | Eh |
| Electronic Energy | -6299.45699331 | Eh |
| One Electron Energy | -11424.44244814 | Eh |
| Two Electron Energy | 5124.98545484 | Eh |
| Potential Energy | -3669.78182235 | Eh |
| Kinetic Energy | 1792.05771851 | Eh |
| Virial Ratio | 2.04780336 | |
| MP2 Energy | -1880.6434388 | Eh |
| Dispersion correction | -0.066676883 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.36303 | -29.93083 | 2.43219 |
| y | 16.34069 | -15.04927 | 1.29142 |
| z | -13.71464 | 12.93569 | -0.77896 |
| μ [Debye] | 7.27421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.72410385 | Eh |
| CPCM Dielectric | -0.01695938 | Eh |
| Nuclear Repulsion | 4421.73288946 | Eh |
| MP2 Energy | -1880.6434388 | Eh |
| Dispersion correction | -0.066676883 | Eh |
Report data
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