GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-57-koh-ref/3t-tbujohnphos-57-koh-ref-orcasp 3t-tbujohnphos-57-koh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3772 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H30O3PPdK |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.263908 |
| Pd1 | O4 | 2.002625 |
| Pd1 | O6 | 2.092039 |
| Pd1 | O2 | 2.089192 |
| O2 | K8 | 2.490542 |
| O2 | H3 | 0.974202 |
| O4 | H5 | 0.982250 |
| O6 | H7 | 0.975462 |
| O6 | K8 | 2.467258 |
| K8 | Pd1 | 3.354171 |
| P9 | C23 | 1.870276 |
| P9 | C44 | 1.926721 |
| P9 | C10 | 1.945158 |
| C10 | C19 | 1.538265 |
| C10 | C11 | 1.539682 |
| C10 | C15 | 1.545417 |
| C11 | H14 | 1.107630 |
| C11 | H13 | 1.111350 |
| C11 | H12 | 1.110026 |
| C15 | H18 | 1.108072 |
| C15 | H17 | 1.106079 |
| C15 | H16 | 1.111556 |
| C19 | H20 | 1.106007 |
| C19 | H21 | 1.111143 |
| C19 | H22 | 1.106783 |
| C23 | C42 | 1.415776 |
| C23 | C24 | 1.432849 |
| C24 | C36 | 1.420384 |
| C24 | C25 | 1.494115 |
| C25 | C34 | 1.414657 |
| C25 | C26 | 1.416194 |
| C26 | H33 | 1.100861 |
| C26 | C27 | 1.404458 |
| C27 | C29 | 1.409684 |
| C27 | H28 | 1.101873 |
| C29 | H30 | 1.101993 |
| C29 | C31 | 1.402741 |
| C31 | C34 | 1.407447 |
| C31 | H32 | 1.099699 |
| C34 | H35 | 1.093954 |
| C36 | H37 | 1.099967 |
| C36 | C38 | 1.396276 |
| C38 | H41 | 1.100549 |
| C38 | C39 | 1.400688 |
| C39 | C42 | 1.398481 |
| C39 | H40 | 1.100387 |
| C42 | H43 | 1.095709 |
| C44 | C49 | 1.540969 |
| C44 | C53 | 1.540526 |
| C44 | C45 | 1.536782 |
| C45 | H46 | 1.104967 |
| C45 | H47 | 1.107157 |
| C45 | H48 | 1.111251 |
| C49 | H52 | 1.109413 |
| C49 | H51 | 1.111315 |
| C49 | H50 | 1.107334 |
| C53 | H54 | 1.109716 |
| C53 | H56 | 1.111163 |
| C53 | H55 | 1.110440 |
Solvation input
| CPCM Dielectric | -0.01587431Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| K | 2.7500 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2071.02297720 | Eh |
| Nuclear Repulsion | 3397.35442482 | Eh |
| Electronic Energy | -5468.37740202 | Eh |
| One Electron Energy | -9661.24864306 | Eh |
| Two Electron Energy | 4192.87124104 | Eh |
| Potential Energy | -4057.41051581 | Eh |
| Kinetic Energy | 1986.38753861 | Eh |
| Virial Ratio | 2.04260772 | |
| MP2 Energy | -2073.36040089 | Eh |
| Dispersion correction | -0.057345775 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -89.49995 | 90.48392 | 0.98397 |
| y | -75.41622 | 73.10791 | -2.30831 |
| z | -1.62136 | -0.16022 | -1.78158 |
| μ [Debye] | 7.82218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.0229772 | Eh |
| CPCM Dielectric | -0.01587431 | Eh |
| Nuclear Repulsion | 3397.35442482 | Eh |
| MP2 Energy | -2073.36040089 | Eh |
| Dispersion correction | -0.057345775 | Eh |
Report data
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