GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-01-rxt 9d-mejohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/528 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.995207 |
| Pd1 | P28 | 2.200637 |
| Pd1 | O4 | 2.085730 |
| Pd1 | O8 | 2.154603 |
| O2 | H3 | 0.979537 |
| O4 | H6 | 0.977083 |
| O4 | B7 | 1.589864 |
| O5 | B7 | 1.414757 |
| O5 | H26 | 0.973551 |
| B7 | O8 | 1.529837 |
| B7 | C9 | 1.616355 |
| O8 | H27 | 0.973997 |
| C9 | C11 | 1.432067 |
| C9 | C10 | 1.394772 |
| C10 | H21 | 1.105667 |
| C10 | C14 | 1.426023 |
| C11 | H19 | 1.101195 |
| C11 | C12 | 1.387035 |
| C12 | C13 | 1.427091 |
| C12 | H20 | 1.102227 |
| C13 | C18 | 1.425740 |
| C13 | C14 | 1.443057 |
| C14 | C15 | 1.426208 |
| C15 | C16 | 1.387068 |
| C15 | H24 | 1.101936 |
| C16 | C17 | 1.421846 |
| C16 | H25 | 1.100776 |
| C17 | C18 | 1.387402 |
| C17 | H22 | 1.100738 |
| C18 | H23 | 1.101631 |
| P28 | C50 | 1.839705 |
| P28 | C54 | 1.833513 |
| P28 | C29 | 1.841786 |
| C29 | C30 | 1.412729 |
| C29 | C38 | 1.423167 |
| C30 | H31 | 1.098277 |
| C30 | C32 | 1.401819 |
| C32 | H33 | 1.100239 |
| C32 | C34 | 1.401808 |
| C34 | C36 | 1.401368 |
| C34 | H35 | 1.100404 |
| C36 | H37 | 1.100625 |
| C36 | C38 | 1.410359 |
| C38 | C39 | 1.491067 |
| C39 | C40 | 1.411006 |
| C39 | C48 | 1.410910 |
| C40 | C42 | 1.403863 |
| C40 | H41 | 1.099655 |
| C42 | C44 | 1.405008 |
| C42 | H43 | 1.100944 |
| C44 | H45 | 1.100446 |
| C44 | C46 | 1.404484 |
| C46 | H47 | 1.100652 |
| C46 | C48 | 1.403124 |
| C48 | H49 | 1.101018 |
| C50 | H52 | 1.107952 |
| C50 | H53 | 1.107520 |
| C50 | H51 | 1.103924 |
| C54 | H55 | 1.107806 |
| C54 | H56 | 1.106155 |
| C54 | H57 | 1.107104 |
Solvation input
| CPCM Dielectric | -0.01939615Eh |
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 | -1721.01649148 | Eh |
| Nuclear Repulsion | 3594.44212343 | Eh |
| Electronic Energy | -5315.45861491 | Eh |
| One Electron Energy | -9561.71544218 | Eh |
| Two Electron Energy | 4246.25682728 | Eh |
| Potential Energy | -3357.03978405 | Eh |
| Kinetic Energy | 1636.02329258 | Eh |
| Virial Ratio | 2.05195109 | |
| MP2 Energy | -1723.60615953 | Eh |
| Dispersion correction | -0.055426842 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.44183 | -56.05327 | -2.61144 |
| y | 103.06091 | -100.65552 | 2.40539 |
| z | -90.34966 | 88.90909 | -1.44057 |
| μ [Debye] | 9.73903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1721.01649148 | Eh |
| CPCM Dielectric | -0.01939615 | Eh |
| Nuclear Repulsion | 3594.44212343 | Eh |
| MP2 Energy | -1723.60615953 | Eh |
| Dispersion correction | -0.055426842 | Eh |
Report data
This HTML file
