GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-orcasp 3t-tbujohnphos-54-cw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3778 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H31O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.007623 |
| Pd1 | O4 | 2.064227 |
| Pd1 | O6 | 2.215937 |
| Pd1 | P9 | 2.244245 |
| O2 | H3 | 0.978649 |
| O4 | H5 | 0.978833 |
| O6 | H7 | 0.980264 |
| O6 | H8 | 1.044136 |
| P9 | C23 | 1.863367 |
| P9 | C44 | 1.920245 |
| P9 | C10 | 1.935351 |
| C10 | C11 | 1.537678 |
| C10 | C19 | 1.544783 |
| C10 | C15 | 1.539826 |
| C11 | H12 | 1.106555 |
| C11 | H14 | 1.110761 |
| C11 | H13 | 1.106698 |
| C15 | H17 | 1.110968 |
| C15 | H16 | 1.107062 |
| C15 | H18 | 1.109995 |
| C19 | H20 | 1.111036 |
| C19 | H21 | 1.106759 |
| C19 | H22 | 1.107454 |
| C23 | C42 | 1.415219 |
| C23 | C24 | 1.427988 |
| C24 | C25 | 1.492619 |
| C24 | C36 | 1.416951 |
| C25 | C34 | 1.412435 |
| C25 | C26 | 1.415128 |
| C26 | C27 | 1.403553 |
| C26 | H33 | 1.101411 |
| C27 | H28 | 1.100428 |
| C27 | C29 | 1.405804 |
| C29 | C31 | 1.404068 |
| C29 | H30 | 1.101093 |
| C31 | C34 | 1.405490 |
| C31 | H32 | 1.100018 |
| C34 | H35 | 1.095702 |
| C36 | H37 | 1.100309 |
| C36 | C38 | 1.397606 |
| C38 | H41 | 1.100435 |
| C38 | C39 | 1.400943 |
| C39 | C42 | 1.399177 |
| C39 | H40 | 1.100280 |
| C42 | H43 | 1.096270 |
| C44 | C49 | 1.541037 |
| C44 | C45 | 1.539779 |
| C44 | C53 | 1.537620 |
| C45 | H46 | 1.110949 |
| C45 | H48 | 1.107554 |
| C45 | H47 | 1.109235 |
| C49 | H51 | 1.109593 |
| C49 | H52 | 1.107275 |
| C49 | H50 | 1.110919 |
| C53 | H54 | 1.104390 |
| C53 | H56 | 1.110912 |
| C53 | H55 | 1.106834 |
Solvation input
| CPCM Dielectric | -0.01252902Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1471.96974672 | Eh |
| Nuclear Repulsion | 3000.63463093 | Eh |
| Electronic Energy | -4472.60437765 | Eh |
| One Electron Energy | -8039.40827831 | Eh |
| Two Electron Energy | 3566.80390066 | Eh |
| Potential Energy | -2859.89732819 | Eh |
| Kinetic Energy | 1387.92758147 | Eh |
| Virial Ratio | 2.06055227 | |
| MP2 Energy | -1474.2174601 | Eh |
| Dispersion correction | -0.054575472 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -89.26460 | 87.99112 | -1.27349 |
| y | -72.16933 | 70.48121 | -1.68812 |
| z | 6.32330 | -6.48044 | -0.15714 |
| μ [Debye] | 5.38969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1471.96974672 | Eh |
| CPCM Dielectric | -0.01252902 | Eh |
| Nuclear Repulsion | 3000.63463093 | Eh |
| MP2 Energy | -1474.2174601 | Eh |
| Dispersion correction | -0.054575472 | Eh |
Report data
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