GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-45-p1-h2o/3c-pipr3-45-p1-h2o-orcasp 3c-pipr3-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4968 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H52O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C6 | 2.036212 |
| Pd1 | O2 | 2.088704 |
| Pd1 | P54 | 2.283265 |
| Pd1 | P23 | 2.420042 |
| O2 | H3 | 0.977616 |
| O4 | H85 | 0.973316 |
| O4 | H5 | 1.012776 |
| C6 | C7 | 1.396018 |
| C6 | C8 | 1.430317 |
| C7 | C11 | 1.428758 |
| C7 | H18 | 1.103305 |
| C8 | H16 | 1.099571 |
| C8 | C9 | 1.388772 |
| C9 | H17 | 1.102544 |
| C9 | C10 | 1.425332 |
| C10 | C15 | 1.425513 |
| C10 | C11 | 1.442654 |
| C11 | C12 | 1.426658 |
| C12 | C13 | 1.387373 |
| C12 | H21 | 1.101856 |
| C13 | H22 | 1.100934 |
| C13 | C14 | 1.421862 |
| C14 | H19 | 1.100723 |
| C14 | C15 | 1.387593 |
| C15 | H20 | 1.101759 |
| P23 | C44 | 1.878916 |
| P23 | C24 | 1.887313 |
| P23 | C34 | 1.886580 |
| C24 | H33 | 1.111611 |
| C24 | C25 | 1.536895 |
| C24 | C29 | 1.533225 |
| C25 | H26 | 1.108471 |
| C25 | H27 | 1.110515 |
| C25 | H28 | 1.108304 |
| C29 | H31 | 1.110808 |
| C29 | H30 | 1.108671 |
| C29 | H32 | 1.105019 |
| C34 | C39 | 1.536400 |
| C34 | H43 | 1.109972 |
| C34 | C35 | 1.534002 |
| C35 | H37 | 1.106028 |
| C35 | H38 | 1.106089 |
| C35 | H36 | 1.111330 |
| C39 | H42 | 1.107865 |
| C39 | H41 | 1.108708 |
| C39 | H40 | 1.110152 |
| C44 | H53 | 1.110237 |
| C44 | C49 | 1.532817 |
| C44 | C45 | 1.532178 |
| C45 | H47 | 1.106829 |
| C45 | H46 | 1.107668 |
| C45 | H48 | 1.110842 |
| C49 | H52 | 1.109383 |
| C49 | H51 | 1.107100 |
| C49 | H50 | 1.109966 |
| P54 | C75 | 1.885477 |
| P54 | C65 | 1.879078 |
| P54 | C55 | 1.895858 |
| C55 | C60 | 1.532824 |
| C55 | C56 | 1.534266 |
| C55 | H64 | 1.107706 |
| C56 | H59 | 1.107074 |
| C56 | H57 | 1.107126 |
| C56 | H58 | 1.110735 |
| C60 | H61 | 1.110357 |
| C60 | H63 | 1.106606 |
| C60 | H62 | 1.107768 |
| C65 | C66 | 1.532533 |
| C65 | C71 | 1.536452 |
| C65 | H70 | 1.111846 |
| C66 | H69 | 1.108506 |
| C66 | H68 | 1.108136 |
| C66 | H67 | 1.110374 |
| C71 | H73 | 1.110151 |
| C71 | H74 | 1.109972 |
| C71 | H72 | 1.106960 |
| C75 | H76 | 1.110005 |
| C75 | C81 | 1.534653 |
| C75 | C77 | 1.532606 |
| C77 | H79 | 1.110222 |
| C77 | H80 | 1.104994 |
| C77 | H78 | 1.107098 |
| C81 | H84 | 1.109897 |
| C81 | H82 | 1.108970 |
| C81 | H83 | 1.109203 |
Solvation input
| CPCM Dielectric | -0.01414587Eh |
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 | -2054.37897745 | Eh |
| Nuclear Repulsion | 4807.61099016 | Eh |
| Electronic Energy | -6861.98996761 | Eh |
| One Electron Energy | -12440.67918260 | Eh |
| Two Electron Energy | 5578.68921499 | Eh |
| Potential Energy | -4023.04559432 | Eh |
| Kinetic Energy | 1968.66661686 | Eh |
| Virial Ratio | 2.04353828 | |
| MP2 Energy | -2057.28669555 | Eh |
| Dispersion correction | -0.078295002 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.70727 | 20.79232 | -1.91495 |
| y | 34.28364 | -32.53637 | 1.74727 |
| z | -17.63581 | 16.49160 | -1.14420 |
| μ [Debye] | 7.20240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.37897745 | Eh |
| CPCM Dielectric | -0.01414587 | Eh |
| Nuclear Repulsion | 4807.61099016 | Eh |
| MP2 Energy | -2057.28669555 | Eh |
| Dispersion correction | -0.078295002 | Eh |
Report data
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