GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-21-t4/3c-pipr3-21-t4-orcasp 3c-pipr3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4990 |
| 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 | O4 | 2.031140 |
| Pd1 | O2 | 2.020501 |
| Pd1 | P24 | 2.241084 |
| O2 | H3 | 0.978298 |
| O4 | H6 | 0.977393 |
| H5 | C7 | 1.100083 |
| C7 | C9 | 1.428878 |
| C7 | C8 | 1.405103 |
| C8 | C12 | 1.437349 |
| C8 | H19 | 1.100162 |
| C9 | H17 | 1.099798 |
| C9 | C10 | 1.384272 |
| C10 | C11 | 1.434258 |
| C10 | H18 | 1.101259 |
| C11 | C12 | 1.440139 |
| C11 | C16 | 1.422814 |
| C12 | C13 | 1.421544 |
| C13 | H22 | 1.100789 |
| C13 | C14 | 1.389595 |
| C14 | H23 | 1.100460 |
| C14 | C15 | 1.418585 |
| C15 | C16 | 1.389557 |
| C15 | H20 | 1.100570 |
| C16 | H21 | 1.101200 |
| P24 | C35 | 1.869222 |
| P24 | C45 | 1.873151 |
| P24 | C25 | 1.863464 |
| C25 | C26 | 1.533912 |
| C25 | H34 | 1.111722 |
| C25 | C30 | 1.531559 |
| C26 | H27 | 1.107548 |
| C26 | H28 | 1.109752 |
| C26 | H29 | 1.107252 |
| C30 | H33 | 1.108366 |
| C30 | H32 | 1.110271 |
| C30 | H31 | 1.109197 |
| C35 | C36 | 1.531792 |
| C35 | H44 | 1.114035 |
| C35 | C40 | 1.533982 |
| C36 | H37 | 1.107278 |
| C36 | H38 | 1.110426 |
| C36 | H39 | 1.108472 |
| C40 | H41 | 1.109749 |
| C40 | H43 | 1.108607 |
| C40 | H42 | 1.108920 |
| C45 | H54 | 1.112833 |
| C45 | C46 | 1.534571 |
| C45 | C50 | 1.535286 |
| C46 | H48 | 1.109657 |
| C46 | H47 | 1.107661 |
| C46 | H49 | 1.108335 |
| C50 | H52 | 1.109419 |
| C50 | H51 | 1.107902 |
| C50 | H53 | 1.110932 |
Solvation input
| CPCM Dielectric | -0.01254761Eh |
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 | -1358.92832663 | Eh |
| Nuclear Repulsion | 2576.19602059 | Eh |
| Electronic Energy | -3935.12434722 | Eh |
| One Electron Energy | -7037.70518585 | Eh |
| Two Electron Energy | 3102.58083863 | Eh |
| Potential Energy | -2634.15416868 | Eh |
| Kinetic Energy | 1275.22584204 | Eh |
| Virial Ratio | 2.06563738 | |
| MP2 Energy | -1360.99633801 | Eh |
| Dispersion correction | -0.047646411 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.31921 | -25.84414 | 0.47507 |
| y | 60.72060 | -60.15321 | 0.56740 |
| z | -37.68865 | 37.15597 | -0.53268 |
| μ [Debye] | 2.31760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1358.92832663 | Eh |
| CPCM Dielectric | -0.01254761 | Eh |
| Nuclear Repulsion | 2576.19602059 | Eh |
| MP2 Energy | -1360.99633801 | Eh |
| Dispersion correction | -0.047646411 | Eh |
Report data
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