GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-16-t2-h2o 9c-etjohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/551 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.019685 |
| Pd1 | O2 | 2.158896 |
| Pd1 | O7 | 2.016570 |
| Pd1 | P31 | 2.370981 |
| O2 | H3 | 0.980907 |
| O2 | B4 | 1.401972 |
| B4 | O5 | 1.351399 |
| B4 | O6 | 1.376385 |
| O5 | H29 | 1.010897 |
| O6 | H30 | 0.973508 |
| O7 | H8 | 0.979247 |
| O9 | H11 | 0.975761 |
| O9 | H10 | 1.016149 |
| C12 | C14 | 1.430308 |
| C12 | C13 | 1.394325 |
| C13 | H24 | 1.104355 |
| C13 | C17 | 1.429917 |
| C14 | H22 | 1.101371 |
| C14 | C15 | 1.388340 |
| C15 | C16 | 1.425949 |
| C15 | H23 | 1.102555 |
| C16 | C21 | 1.425573 |
| C16 | C17 | 1.443081 |
| C17 | C18 | 1.426485 |
| C18 | C19 | 1.387440 |
| C18 | H27 | 1.101792 |
| C19 | H28 | 1.100898 |
| C19 | C20 | 1.421585 |
| C20 | H25 | 1.100652 |
| C20 | C21 | 1.387509 |
| C21 | H26 | 1.101707 |
| P31 | C60 | 1.851753 |
| P31 | C53 | 1.861470 |
| P31 | C32 | 1.851392 |
| C32 | C33 | 1.423206 |
| C32 | C51 | 1.410736 |
| C33 | C34 | 1.495438 |
| C33 | C45 | 1.409410 |
| C34 | C43 | 1.414664 |
| C34 | C35 | 1.409644 |
| C35 | H36 | 1.100844 |
| C35 | C37 | 1.405177 |
| C37 | H38 | 1.100364 |
| C37 | C39 | 1.408117 |
| C39 | C41 | 1.405849 |
| C39 | H40 | 1.100588 |
| C41 | H42 | 1.099841 |
| C41 | C43 | 1.405440 |
| C43 | H44 | 1.099605 |
| C45 | H46 | 1.100754 |
| C45 | C47 | 1.401939 |
| C47 | C48 | 1.401041 |
| C47 | H50 | 1.100449 |
| C48 | C51 | 1.402364 |
| C48 | H49 | 1.100537 |
| C51 | H52 | 1.098444 |
| C53 | H54 | 1.108625 |
| C53 | C56 | 1.526221 |
| C53 | H55 | 1.110994 |
| C56 | H58 | 1.109382 |
| C56 | H57 | 1.109085 |
| C56 | H59 | 1.108898 |
| C60 | C63 | 1.531230 |
| C60 | H62 | 1.109536 |
| C60 | H61 | 1.110236 |
| C63 | H66 | 1.106430 |
| C63 | H65 | 1.108667 |
| C63 | H64 | 1.109069 |
Solvation input
| CPCM Dielectric | -0.01726244Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1875.63439572 | Eh |
| Nuclear Repulsion | 4268.90913925 | Eh |
| Electronic Energy | -6144.54353496 | Eh |
| One Electron Energy | -11119.77108609 | Eh |
| Two Electron Energy | 4975.22755113 | Eh |
| Potential Energy | -3665.77861444 | Eh |
| Kinetic Energy | 1790.14421873 | Eh |
| Virial Ratio | 2.04775603 | |
| MP2 Energy | -1878.51191043 | Eh |
| Dispersion correction | -0.063336818 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.23434 | 15.32572 | -1.90862 |
| y | -33.21642 | 31.83424 | -1.38218 |
| z | 8.91729 | -7.79155 | 1.12574 |
| μ [Debye] | 6.63820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.63439572 | Eh |
| CPCM Dielectric | -0.01726244 | Eh |
| Nuclear Repulsion | 4268.90913925 | Eh |
| MP2 Energy | -1878.51191043 | Eh |
| Dispersion correction | -0.063336818 | Eh |
Report data
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