GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-orcasp 3t-tbujohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3842 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.275328 |
| Pd1 | P24 | 2.303897 |
| Pd1 | C7 | 1.979061 |
| Pd1 | O4 | 2.057258 |
| O2 | H3 | 0.980790 |
| O2 | H6 | 1.039254 |
| O4 | H5 | 0.975689 |
| C7 | C8 | 1.392156 |
| C7 | C9 | 1.431598 |
| C8 | C12 | 1.428773 |
| C8 | H19 | 1.100789 |
| C9 | H17 | 1.099640 |
| C9 | C10 | 1.387135 |
| C10 | C11 | 1.425932 |
| C10 | H18 | 1.102154 |
| C11 | C16 | 1.424928 |
| C11 | C12 | 1.441994 |
| C12 | C13 | 1.426372 |
| C13 | C14 | 1.387650 |
| C13 | H22 | 1.102006 |
| C14 | C15 | 1.421373 |
| C14 | H23 | 1.100922 |
| C15 | H20 | 1.100632 |
| C15 | C16 | 1.387924 |
| C16 | H21 | 1.101675 |
| P24 | C25 | 1.872022 |
| P24 | C46 | 1.945427 |
| P24 | C59 | 1.929481 |
| C25 | C26 | 1.415689 |
| C25 | C34 | 1.428471 |
| C26 | H27 | 1.095079 |
| C26 | C28 | 1.398913 |
| C28 | C30 | 1.400629 |
| C28 | H29 | 1.100320 |
| C30 | H33 | 1.100433 |
| C30 | C31 | 1.396739 |
| C31 | C34 | 1.418323 |
| C31 | H32 | 1.100152 |
| C34 | C35 | 1.491094 |
| C35 | C44 | 1.416768 |
| C35 | C36 | 1.411936 |
| C36 | H37 | 1.096331 |
| C36 | C38 | 1.405071 |
| C38 | H39 | 1.100279 |
| C38 | C40 | 1.401625 |
| C40 | H41 | 1.100188 |
| C40 | C42 | 1.404061 |
| C42 | C44 | 1.404212 |
| C42 | H43 | 1.100447 |
| C44 | H45 | 1.101427 |
| C46 | C51 | 1.537733 |
| C46 | C55 | 1.544206 |
| C46 | C47 | 1.540419 |
| C47 | H50 | 1.107994 |
| C47 | H49 | 1.110860 |
| C47 | H48 | 1.107015 |
| C51 | H53 | 1.110921 |
| C51 | H52 | 1.106195 |
| C51 | H54 | 1.106446 |
| C55 | H57 | 1.109493 |
| C55 | H56 | 1.110896 |
| C55 | H58 | 1.106931 |
| C59 | C64 | 1.538847 |
| C59 | C60 | 1.538741 |
| C59 | C68 | 1.538289 |
| C60 | H62 | 1.110525 |
| C60 | H61 | 1.104422 |
| C60 | H63 | 1.109137 |
| C64 | H65 | 1.104973 |
| C64 | H66 | 1.110522 |
| C64 | H67 | 1.107331 |
| C68 | H71 | 1.104380 |
| C68 | H70 | 1.106180 |
| C68 | H69 | 1.110904 |
Solvation input
| CPCM Dielectric | -0.01798165Eh |
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 | -1780.39293241 | Eh |
| Nuclear Repulsion | 4348.65215482 | Eh |
| Electronic Energy | -6129.04508723 | Eh |
| One Electron Energy | -11141.40182318 | Eh |
| Two Electron Energy | 5012.35673595 | Eh |
| Potential Energy | -3475.25683002 | Eh |
| Kinetic Energy | 1694.86389761 | Eh |
| Virial Ratio | 2.05046366 | |
| MP2 Energy | -1783.2403604 | Eh |
| Dispersion correction | -0.071498298 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.70768 | 16.97959 | 1.27191 |
| y | 85.03631 | -83.15291 | 1.88340 |
| z | -43.47426 | 41.48213 | -1.99213 |
| μ [Debye] | 7.68175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.39293241 | Eh |
| CPCM Dielectric | -0.01798165 | Eh |
| Nuclear Repulsion | 4348.65215482 | Eh |
| MP2 Energy | -1783.2403604 | Eh |
| Dispersion correction | -0.071498298 | Eh |
Report data
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