GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome21-t4/3h-ptbu3-6ome21-t4-orcasp 3h_ptbu3_6ome21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5562 |
| 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 | O4 | 2.020717 |
| Pd1 | O2 | 2.024292 |
| Pd1 | P23 | 2.309490 |
| O2 | H3 | 0.977727 |
| O4 | H6 | 0.975226 |
| H5 | C7 | 1.099071 |
| C7 | C9 | 1.426732 |
| C7 | C8 | 1.405852 |
| C8 | C12 | 1.433091 |
| C8 | H19 | 1.099486 |
| C9 | C10 | 1.381625 |
| C9 | H17 | 1.099887 |
| C10 | H18 | 1.101071 |
| C10 | C11 | 1.433022 |
| C11 | C16 | 1.424223 |
| C11 | C12 | 1.439170 |
| C12 | C13 | 1.424613 |
| C13 | H21 | 1.100934 |
| C13 | C14 | 1.382778 |
| C14 | H22 | 1.099483 |
| C14 | C15 | 1.427175 |
| C15 | C16 | 1.395978 |
| C15 | O63 | 1.359358 |
| C16 | H20 | 1.098283 |
| P23 | C37 | 1.950986 |
| P23 | C50 | 1.948755 |
| P23 | C24 | 1.933823 |
| C24 | C29 | 1.540880 |
| C24 | C25 | 1.541015 |
| C24 | C33 | 1.539986 |
| C25 | H26 | 1.105803 |
| C25 | H27 | 1.111191 |
| C25 | H28 | 1.101032 |
| C29 | H31 | 1.105085 |
| C29 | H32 | 1.110288 |
| C29 | H30 | 1.108032 |
| C33 | H36 | 1.111135 |
| C33 | H34 | 1.105260 |
| C33 | H35 | 1.104916 |
| C37 | C46 | 1.538634 |
| C37 | C38 | 1.542067 |
| C37 | C42 | 1.544562 |
| C38 | H41 | 1.105793 |
| C38 | H39 | 1.111127 |
| C38 | H40 | 1.109555 |
| C42 | H43 | 1.107123 |
| C42 | H45 | 1.104501 |
| C42 | H44 | 1.111067 |
| C46 | H49 | 1.105774 |
| C46 | H47 | 1.110896 |
| C46 | H48 | 1.106487 |
| C50 | C51 | 1.547293 |
| C50 | C59 | 1.540508 |
| C50 | C55 | 1.542783 |
| C51 | H53 | 1.102529 |
| C51 | H54 | 1.111443 |
| C51 | H52 | 1.110543 |
| C55 | H56 | 1.108796 |
| C55 | H57 | 1.105262 |
| C55 | H58 | 1.110119 |
| C59 | H62 | 1.111239 |
| C59 | H61 | 1.103101 |
| C59 | H60 | 1.106298 |
| O63 | C64 | 1.415350 |
| C64 | H66 | 1.113166 |
| C64 | H65 | 1.113218 |
| C64 | H67 | 1.105614 |
Solvation input
| CPCM Dielectric | -0.01380419Eh |
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 | -1590.64782058 | Eh |
| Nuclear Repulsion | 3464.43808693 | Eh |
| Electronic Energy | -5055.08590752 | Eh |
| One Electron Energy | -9124.27365538 | Eh |
| Two Electron Energy | 4069.18774787 | Eh |
| Potential Energy | -3096.66748159 | Eh |
| Kinetic Energy | 1506.01966100 | Eh |
| Virial Ratio | 2.05619326 | |
| MP2 Energy | -1593.15070036 | Eh |
| Dispersion correction | -0.059020265 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.32693 | -19.96840 | 0.35852 |
| y | -40.68073 | 40.04529 | -0.63544 |
| z | -70.90621 | 69.63919 | -1.26702 |
| μ [Debye] | 3.71630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.64782058 | Eh |
| CPCM Dielectric | -0.01380419 | Eh |
| Nuclear Repulsion | 3464.43808693 | Eh |
| MP2 Energy | -1593.15070036 | Eh |
| Dispersion correction | -0.059020265 | Eh |
Report data
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