GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-48-c-ref 3k-tbujohnphos-48-c-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1011 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C42 | 2.271845 |
| Pd1 | O2 | 2.024499 |
| Pd1 | C37 | 2.263915 |
| Pd1 | O52 | 1.983058 |
| Pd1 | P4 | 2.284831 |
| O2 | H3 | 0.975616 |
| P4 | C6 | 1.840664 |
| P4 | C7 | 1.906747 |
| P4 | C5 | 1.913225 |
| C5 | C11 | 1.536200 |
| C5 | C13 | 1.538614 |
| C5 | C12 | 1.542342 |
| C6 | C32 | 1.417281 |
| C6 | C36 | 1.411310 |
| C7 | C9 | 1.541416 |
| C7 | C10 | 1.535940 |
| C7 | C8 | 1.543067 |
| C8 | H17 | 1.105646 |
| C8 | H19 | 1.110606 |
| C8 | H18 | 1.109846 |
| C9 | H21 | 1.110297 |
| C9 | H20 | 1.109021 |
| C9 | H22 | 1.108432 |
| C10 | H14 | 1.107016 |
| C10 | H16 | 1.106991 |
| C10 | H15 | 1.111087 |
| C11 | H30 | 1.110922 |
| C11 | H29 | 1.106956 |
| C11 | H31 | 1.106852 |
| C12 | H25 | 1.110707 |
| C12 | H24 | 1.107806 |
| C12 | H23 | 1.109366 |
| C13 | H26 | 1.110927 |
| C13 | H28 | 1.107701 |
| C13 | H27 | 1.109402 |
| C32 | C42 | 1.501776 |
| C32 | C33 | 1.411955 |
| C33 | H38 | 1.100676 |
| C33 | C34 | 1.400505 |
| C34 | C35 | 1.403700 |
| C34 | H40 | 1.100576 |
| C35 | H41 | 1.100387 |
| C35 | C36 | 1.401489 |
| C36 | H39 | 1.097704 |
| C37 | C42 | 1.443295 |
| C37 | C46 | 1.426889 |
| C37 | H51 | 1.100137 |
| C42 | C43 | 1.437775 |
| C43 | H49 | 1.100491 |
| C43 | C44 | 1.385704 |
| C44 | H47 | 1.099891 |
| C44 | C45 | 1.420629 |
| C45 | H48 | 1.100342 |
| C45 | C46 | 1.388792 |
| C46 | H50 | 1.100682 |
| O52 | H53 | 0.990986 |
Solvation input
| CPCM Dielectric | -0.01685821Eh |
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 | -1395.70182403 | Eh |
| Nuclear Repulsion | 2770.43083744 | Eh |
| Electronic Energy | -4166.13266148 | Eh |
| One Electron Energy | -7474.02807215 | Eh |
| Two Electron Energy | 3307.89541067 | Eh |
| Potential Energy | -2707.50032309 | Eh |
| Kinetic Energy | 1311.79849906 | Eh |
| Virial Ratio | 2.06396053 | |
| MP2 Energy | -1397.83893305 | Eh |
| Dispersion correction | -0.051403925 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -102.02825 | 98.40601 | -3.62224 |
| y | 20.33036 | -20.79457 | -0.46420 |
| z | 31.31118 | -32.06716 | -0.75598 |
| μ [Debye] | 9.47911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1395.70182403 | Eh |
| CPCM Dielectric | -0.01685821 | Eh |
| Nuclear Repulsion | 2770.43083744 | Eh |
| MP2 Energy | -1397.83893305 | Eh |
| Dispersion correction | -0.051403925 | Eh |
Report data
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