GENERAL INFO
| Title: | /2c-pph3/2c-pph3-00-lpdoh2 2c-pph3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2100 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H34O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P45 | 2.219042 |
| Pd1 | O2 | 2.077712 |
| Pd1 | O4 | 2.006106 |
| Pd1 | O9 | 2.105326 |
| Pd1 | Pd6 | 2.855478 |
| O2 | H3 | 0.980523 |
| O2 | Pd6 | 2.104998 |
| O4 | H5 | 0.979887 |
| Pd6 | O7 | 2.005994 |
| Pd6 | P11 | 2.219290 |
| Pd6 | O9 | 2.078985 |
| O7 | H8 | 0.979918 |
| O9 | H10 | 0.980539 |
| P11 | C12 | 1.836692 |
| P11 | C23 | 1.835055 |
| P11 | C34 | 1.836310 |
| C12 | C13 | 1.408481 |
| C12 | C21 | 1.409970 |
| C13 | C15 | 1.403162 |
| C13 | H14 | 1.101072 |
| C15 | H16 | 1.100654 |
| C15 | C17 | 1.403869 |
| C17 | H18 | 1.100839 |
| C17 | C19 | 1.405427 |
| C19 | H20 | 1.100700 |
| C19 | C21 | 1.402358 |
| C21 | H22 | 1.101168 |
| C23 | C24 | 1.408682 |
| C23 | C32 | 1.411901 |
| C24 | C26 | 1.404424 |
| C24 | H25 | 1.100443 |
| C26 | H27 | 1.100788 |
| C26 | C28 | 1.403515 |
| C28 | H31 | 1.100844 |
| C28 | C29 | 1.405804 |
| C29 | H30 | 1.100898 |
| C29 | C32 | 1.401211 |
| C32 | H33 | 1.105644 |
| C34 | C35 | 1.413867 |
| C34 | C43 | 1.408956 |
| C35 | H36 | 1.100828 |
| C35 | C37 | 1.401350 |
| C37 | C39 | 1.405362 |
| C37 | H38 | 1.100447 |
| C39 | C41 | 1.402979 |
| C39 | H40 | 1.100549 |
| C41 | H42 | 1.100496 |
| C41 | C43 | 1.404055 |
| C43 | H44 | 1.099862 |
| P45 | C46 | 1.835056 |
| P45 | C57 | 1.836123 |
| P45 | C68 | 1.836766 |
| C46 | C47 | 1.411892 |
| C46 | C55 | 1.408701 |
| C47 | H48 | 1.105729 |
| C47 | C49 | 1.401230 |
| C49 | H50 | 1.100881 |
| C49 | C51 | 1.405774 |
| C51 | H52 | 1.100843 |
| C51 | C53 | 1.403530 |
| C53 | C55 | 1.404409 |
| C53 | H54 | 1.100798 |
| C55 | H56 | 1.100457 |
| C57 | C58 | 1.409037 |
| C57 | C66 | 1.413888 |
| C58 | H59 | 1.099836 |
| C58 | C60 | 1.404049 |
| C60 | H61 | 1.100490 |
| C60 | C62 | 1.402940 |
| C62 | H65 | 1.100536 |
| C62 | C63 | 1.405370 |
| C63 | H64 | 1.100437 |
| C63 | C66 | 1.401279 |
| C66 | H67 | 1.100824 |
| C68 | C69 | 1.408389 |
| C68 | C77 | 1.410034 |
| C69 | H70 | 1.101046 |
| C69 | C71 | 1.403318 |
| C71 | H72 | 1.100637 |
| C71 | C73 | 1.403803 |
| C73 | H74 | 1.100849 |
| C73 | C75 | 1.405510 |
| C75 | H76 | 1.100690 |
| C75 | C77 | 1.402247 |
| C77 | H78 | 1.101186 |
Solvation input
| CPCM Dielectric | -0.02499073Eh |
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 | -2625.34459019 | Eh |
| Nuclear Repulsion | 6483.54252354 | Eh |
| Electronic Energy | -9108.88711372 | Eh |
| One Electron Energy | -16618.64104421 | Eh |
| Two Electron Energy | 7509.75393049 | Eh |
| Potential Energy | -5083.78744989 | Eh |
| Kinetic Energy | 2458.44285970 | Eh |
| Virial Ratio | 2.06788920 | |
| MP2 Energy | -2629.11507602 | Eh |
| Dispersion correction | -0.084449476 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.47194 | -36.11820 | 0.35374 |
| y | 61.53825 | -60.95415 | 0.58410 |
| z | -137.66001 | 136.33604 | -1.32397 |
| μ [Debye] | 3.78650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2625.34459019 | Eh |
| CPCM Dielectric | -0.02499073 | Eh |
| Nuclear Repulsion | 6483.54252354 | Eh |
| MP2 Energy | -2629.11507602 | Eh |
| Dispersion correction | -0.084449476 | Eh |
Report data
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