GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-11-c4/3c-pipr3-11-c4-orcasp 3c-pipr3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5010 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985282 |
| Pd1 | O4 | 2.039409 |
| Pd1 | P24 | 2.322021 |
| Pd1 | C8 | 2.258682 |
| Pd1 | C7 | 2.263321 |
| O2 | H3 | 0.988267 |
| O4 | H5 | 0.978851 |
| H6 | C7 | 1.100526 |
| C7 | C8 | 1.419258 |
| C7 | C9 | 1.439315 |
| C8 | H19 | 1.100170 |
| C8 | C12 | 1.446463 |
| C9 | C10 | 1.377014 |
| C9 | H17 | 1.100049 |
| C10 | C11 | 1.440496 |
| C10 | H18 | 1.101728 |
| C11 | C12 | 1.436722 |
| C11 | C16 | 1.420210 |
| C12 | C13 | 1.418155 |
| C13 | C14 | 1.392993 |
| C13 | H22 | 1.101035 |
| C14 | H23 | 1.100439 |
| C14 | C15 | 1.415069 |
| C15 | C16 | 1.392383 |
| C15 | H20 | 1.100464 |
| C16 | H21 | 1.101499 |
| P24 | C35 | 1.881156 |
| P24 | C45 | 1.872731 |
| P24 | C25 | 1.879830 |
| C25 | C26 | 1.534369 |
| C25 | H34 | 1.109897 |
| C25 | C30 | 1.533228 |
| C26 | H27 | 1.106997 |
| C26 | H29 | 1.110614 |
| C26 | H28 | 1.107731 |
| C30 | H31 | 1.106917 |
| C30 | H33 | 1.108460 |
| C30 | H32 | 1.108100 |
| C35 | C36 | 1.534309 |
| C35 | H44 | 1.111048 |
| C35 | C40 | 1.533689 |
| C36 | H38 | 1.109824 |
| C36 | H39 | 1.109137 |
| C36 | H37 | 1.108633 |
| C40 | H41 | 1.108616 |
| C40 | H43 | 1.107674 |
| C40 | H42 | 1.109895 |
| C45 | C50 | 1.531542 |
| C45 | H54 | 1.110194 |
| C45 | C46 | 1.535242 |
| C46 | H47 | 1.106808 |
| C46 | H48 | 1.107552 |
| C46 | H49 | 1.109814 |
| C50 | H52 | 1.108338 |
| C50 | H51 | 1.108971 |
| C50 | H53 | 1.110454 |
Solvation input
| CPCM Dielectric | -0.01382646Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1358.90840891 | Eh |
| Nuclear Repulsion | 2629.48833510 | Eh |
| Electronic Energy | -3988.39674401 | Eh |
| One Electron Energy | -7142.81611477 | Eh |
| Two Electron Energy | 3154.41937077 | Eh |
| Potential Energy | -2634.09871676 | Eh |
| Kinetic Energy | 1275.19030785 | Eh |
| Virial Ratio | 2.06565146 | |
| MP2 Energy | -1360.98775975 | Eh |
| Dispersion correction | -0.048765498 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.33105 | -26.48065 | 1.85039 |
| y | -114.08497 | 111.15989 | -2.92508 |
| z | 30.67383 | -29.93947 | 0.73436 |
| μ [Debye] | 8.99356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1358.90840891 | Eh |
| CPCM Dielectric | -0.01382646 | Eh |
| Nuclear Repulsion | 2629.4883351 | Eh |
| MP2 Energy | -1360.98775975 | Eh |
| Dispersion correction | -0.048765498 | Eh |
Report data
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