GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome11-c4/3h-ptbu3-6ome11-c4-orcasp 3h_ptbu3_6ome11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5582 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.355698 |
| Pd1 | O2 | 1.981261 |
| Pd1 | O4 | 2.046938 |
| O2 | H3 | 0.990078 |
| O4 | H5 | 0.978886 |
| H6 | C7 | 1.099563 |
| C7 | C9 | 1.429706 |
| C7 | C8 | 1.405358 |
| C8 | C12 | 1.433011 |
| C8 | H19 | 1.099338 |
| C9 | H17 | 1.100497 |
| C9 | C10 | 1.382428 |
| C10 | H18 | 1.101558 |
| C10 | C11 | 1.434007 |
| C11 | C16 | 1.422380 |
| C11 | C12 | 1.438582 |
| C12 | C13 | 1.423881 |
| C13 | H21 | 1.100966 |
| C13 | C14 | 1.383195 |
| C14 | H22 | 1.099498 |
| C14 | C15 | 1.426503 |
| C15 | O63 | 1.358887 |
| C15 | C16 | 1.397040 |
| C16 | H20 | 1.098439 |
| P23 | C37 | 1.952164 |
| P23 | C24 | 1.934077 |
| P23 | C50 | 1.939518 |
| C24 | C25 | 1.542662 |
| C24 | C33 | 1.539383 |
| C24 | C29 | 1.541347 |
| C25 | H28 | 1.101587 |
| C25 | H27 | 1.111236 |
| C25 | H26 | 1.106741 |
| C29 | H30 | 1.110594 |
| C29 | H32 | 1.105423 |
| C29 | H31 | 1.108597 |
| C33 | H34 | 1.105137 |
| C33 | H36 | 1.105155 |
| C33 | H35 | 1.111341 |
| C37 | C38 | 1.543675 |
| C37 | C42 | 1.545335 |
| C37 | C46 | 1.539251 |
| C38 | H41 | 1.111200 |
| C38 | H39 | 1.105048 |
| C38 | H40 | 1.105678 |
| C42 | H44 | 1.104478 |
| C42 | H43 | 1.111302 |
| C42 | H45 | 1.106907 |
| C46 | H48 | 1.110995 |
| C46 | H49 | 1.106759 |
| C46 | H47 | 1.105400 |
| C50 | C59 | 1.538184 |
| C50 | C55 | 1.542433 |
| C50 | C51 | 1.536396 |
| C51 | H52 | 1.100499 |
| C51 | H54 | 1.109038 |
| C51 | H53 | 1.102202 |
| C55 | H57 | 1.104825 |
| C55 | H56 | 1.108485 |
| C55 | H58 | 1.110633 |
| C59 | H62 | 1.102853 |
| C59 | H60 | 1.111641 |
| C59 | H61 | 1.106636 |
| O63 | C64 | 1.415306 |
| C64 | H67 | 1.113117 |
| C64 | H66 | 1.105551 |
| C64 | H65 | 1.113296 |
Solvation input
| CPCM Dielectric | -0.01477219Eh |
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 | -1590.62829533 | Eh |
| Nuclear Repulsion | 3490.37567090 | Eh |
| Electronic Energy | -5081.00396623 | Eh |
| One Electron Energy | -9174.94792598 | Eh |
| Two Electron Energy | 4093.94395975 | Eh |
| Potential Energy | -3096.68995371 | Eh |
| Kinetic Energy | 1506.06165837 | Eh |
| Virial Ratio | 2.05615085 | |
| MP2 Energy | -1593.13469358 | Eh |
| Dispersion correction | -0.059787358 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.30734 | 11.62325 | -0.68409 |
| y | -107.20841 | 104.89671 | -2.31171 |
| z | 89.85243 | -86.88277 | 2.96966 |
| μ [Debye] | 9.72246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.62829533 | Eh |
| CPCM Dielectric | -0.01477219 | Eh |
| Nuclear Repulsion | 3490.3756709 | Eh |
| MP2 Energy | -1593.13469358 | Eh |
| Dispersion correction | -0.059787358 | Eh |
Report data
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