GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-55-tw-ref/3t-tbujohnphos-55-tw-ref-orcasp 3t-tbujohnphos-55-tw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3776 |
| 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 | 2.007463 |
| Pd1 | P9 | 2.244108 |
| Pd1 | O4 | 2.063449 |
| Pd1 | O6 | 2.215646 |
| O2 | H3 | 0.978638 |
| O4 | H5 | 0.978776 |
| O6 | H7 | 1.043989 |
| O6 | H8 | 0.980239 |
| P9 | C23 | 1.863467 |
| P9 | C44 | 1.935504 |
| P9 | C10 | 1.920459 |
| C10 | C15 | 1.539716 |
| C10 | C19 | 1.537487 |
| C10 | C11 | 1.540948 |
| C11 | H12 | 1.109593 |
| C11 | H14 | 1.110912 |
| C11 | H13 | 1.107251 |
| C15 | H18 | 1.107537 |
| C15 | H17 | 1.110944 |
| C15 | H16 | 1.109270 |
| C19 | H20 | 1.106824 |
| C19 | H22 | 1.110892 |
| C19 | H21 | 1.104379 |
| C23 | C42 | 1.415283 |
| C23 | C24 | 1.428040 |
| C24 | C36 | 1.416972 |
| C24 | C25 | 1.492650 |
| C25 | C26 | 1.412430 |
| C25 | C34 | 1.415134 |
| C26 | C27 | 1.405441 |
| C26 | H33 | 1.095680 |
| C27 | C29 | 1.404060 |
| C27 | H28 | 1.100039 |
| C29 | H30 | 1.101090 |
| C29 | C31 | 1.405765 |
| C31 | C34 | 1.403553 |
| C31 | H32 | 1.100432 |
| C34 | H35 | 1.101413 |
| C36 | H37 | 1.100315 |
| C36 | C38 | 1.397581 |
| C38 | H41 | 1.100433 |
| C38 | C39 | 1.400931 |
| C39 | C42 | 1.399167 |
| C39 | H40 | 1.100277 |
| C42 | H43 | 1.096317 |
| C44 | C45 | 1.544829 |
| C44 | C53 | 1.537761 |
| C44 | C49 | 1.539912 |
| C45 | H48 | 1.111029 |
| C45 | H47 | 1.106785 |
| C45 | H46 | 1.107481 |
| C49 | H52 | 1.110982 |
| C49 | H50 | 1.107113 |
| C49 | H51 | 1.110073 |
| C53 | H55 | 1.110761 |
| C53 | H56 | 1.106522 |
| C53 | H54 | 1.106687 |
Solvation input
| CPCM Dielectric | -0.01252055Eh |
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 | -1471.96955679 | Eh |
| Nuclear Repulsion | 3000.46836625 | Eh |
| Electronic Energy | -4472.43792304 | Eh |
| One Electron Energy | -8039.08028566 | Eh |
| Two Electron Energy | 3566.64236261 | Eh |
| Potential Energy | -2859.89729639 | Eh |
| Kinetic Energy | 1387.92773960 | Eh |
| Virial Ratio | 2.06055201 | |
| MP2 Energy | -1474.21725574 | Eh |
| Dispersion correction | -0.054568185 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -90.12511 | 88.85964 | -1.26547 |
| y | 71.04761 | -69.34631 | 1.70130 |
| z | 7.32470 | -7.36100 | -0.03631 |
| μ [Debye] | 5.39028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1471.96955679 | Eh |
| CPCM Dielectric | -0.01252055 | Eh |
| Nuclear Repulsion | 3000.46836625 | Eh |
| MP2 Energy | -1474.21725574 | Eh |
| Dispersion correction | -0.054568185 | Eh |
Report data
This HTML file
