GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-09-c3/9f-pcpr3-09-c3-orcasp 9f-pcpr3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2914 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.071811 |
| Pd1 | C7 | 1.971917 |
| Pd1 | O2 | 2.261642 |
| Pd1 | P24 | 2.256357 |
| O2 | H3 | 0.976728 |
| O2 | H6 | 1.077874 |
| O4 | H5 | 0.976235 |
| C7 | C9 | 1.428434 |
| C7 | C8 | 1.391701 |
| C8 | H19 | 1.101663 |
| C8 | C12 | 1.427538 |
| C9 | C10 | 1.388251 |
| C9 | H17 | 1.100766 |
| C10 | C11 | 1.425949 |
| C10 | H18 | 1.102135 |
| C11 | C12 | 1.443295 |
| C11 | C16 | 1.425497 |
| C12 | C13 | 1.427129 |
| C13 | C14 | 1.387456 |
| C13 | H22 | 1.101764 |
| C14 | H23 | 1.100899 |
| C14 | C15 | 1.421706 |
| C15 | H20 | 1.100617 |
| C15 | C16 | 1.387572 |
| C16 | H21 | 1.101703 |
| P24 | C33 | 1.829036 |
| P24 | C41 | 1.829018 |
| P24 | C25 | 1.826946 |
| C25 | H26 | 1.103896 |
| C25 | C27 | 1.519375 |
| C25 | C30 | 1.518638 |
| C27 | H28 | 1.101096 |
| C27 | H29 | 1.103075 |
| C27 | C30 | 1.502180 |
| C30 | H32 | 1.102685 |
| C30 | H31 | 1.100907 |
| C33 | C34 | 1.515466 |
| C33 | H40 | 1.102685 |
| C33 | C37 | 1.510645 |
| C34 | H36 | 1.101168 |
| C34 | H35 | 1.102112 |
| C34 | C37 | 1.508075 |
| C37 | H39 | 1.100570 |
| C37 | H38 | 1.101111 |
| C41 | H45 | 1.103833 |
| C41 | C46 | 1.517168 |
| C41 | C42 | 1.513879 |
| C42 | H44 | 1.100700 |
| C42 | H43 | 1.100882 |
| C42 | C46 | 1.503998 |
| C46 | H48 | 1.100779 |
| C46 | H47 | 1.102688 |
Solvation input
| CPCM Dielectric | -0.01442651Eh |
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 | -1355.30464589 | Eh |
| Nuclear Repulsion | 2395.19510093 | Eh |
| Electronic Energy | -3750.49974682 | Eh |
| One Electron Energy | -6670.92753263 | Eh |
| Two Electron Energy | 2920.42778581 | Eh |
| Potential Energy | -2626.96773206 | Eh |
| Kinetic Energy | 1271.66308617 | Eh |
| Virial Ratio | 2.06577336 | |
| MP2 Energy | -1357.32706295 | Eh |
| Dispersion correction | -0.042445653 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.74121 | 22.67053 | 1.92933 |
| y | -33.25962 | 33.36204 | 0.10242 |
| z | 104.02301 | -102.05557 | 1.96744 |
| μ [Debye] | 7.00891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1355.30464589 | Eh |
| CPCM Dielectric | -0.01442651 | Eh |
| Nuclear Repulsion | 2395.19510093 | Eh |
| MP2 Energy | -1357.32706295 | Eh |
| Dispersion correction | -0.042445653 | Eh |
Report data
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