GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-21-t4 3k-tbujohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1028 |
| 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 | C7 | 2.354335 |
| Pd1 | O2 | 2.014994 |
| Pd1 | O4 | 2.032496 |
| Pd1 | P24 | 2.327324 |
| O2 | H3 | 0.976917 |
| O4 | H6 | 0.977783 |
| H5 | C7 | 1.098991 |
| C7 | C9 | 1.434434 |
| C7 | C8 | 1.411231 |
| C8 | H19 | 1.100321 |
| C8 | C12 | 1.439073 |
| C9 | C10 | 1.380144 |
| C9 | H17 | 1.100029 |
| C10 | H18 | 1.101390 |
| C10 | C11 | 1.436440 |
| C11 | C16 | 1.422733 |
| C11 | C12 | 1.440243 |
| C12 | C13 | 1.419925 |
| C13 | H22 | 1.099339 |
| C13 | C14 | 1.390253 |
| C14 | C15 | 1.417547 |
| C14 | H23 | 1.100599 |
| C15 | H20 | 1.100434 |
| C15 | C16 | 1.389431 |
| C16 | H21 | 1.101266 |
| P24 | C25 | 1.860234 |
| P24 | C59 | 1.940806 |
| P24 | C46 | 1.925611 |
| C25 | C44 | 1.415456 |
| C25 | C26 | 1.427797 |
| C26 | C38 | 1.417574 |
| C26 | C27 | 1.488777 |
| C27 | C28 | 1.414724 |
| C27 | C36 | 1.413995 |
| C28 | H29 | 1.100918 |
| C28 | C30 | 1.402951 |
| C30 | H31 | 1.100429 |
| C30 | C32 | 1.403827 |
| C32 | H33 | 1.100879 |
| C32 | C34 | 1.402191 |
| C34 | C36 | 1.405929 |
| C34 | H35 | 1.099654 |
| C36 | H37 | 1.095209 |
| C38 | C40 | 1.396904 |
| C38 | H39 | 1.100123 |
| C40 | C42 | 1.401123 |
| C40 | H41 | 1.100490 |
| C42 | C44 | 1.398941 |
| C42 | H43 | 1.100290 |
| C44 | H45 | 1.095795 |
| C46 | C47 | 1.541024 |
| C46 | C55 | 1.539757 |
| C46 | C51 | 1.537906 |
| C47 | H48 | 1.109530 |
| C47 | H49 | 1.111038 |
| C47 | H50 | 1.107614 |
| C51 | H54 | 1.110985 |
| C51 | H53 | 1.106763 |
| C51 | H52 | 1.104034 |
| C55 | H57 | 1.107592 |
| C55 | H56 | 1.109575 |
| C55 | H58 | 1.111029 |
| C59 | C60 | 1.543297 |
| C59 | C64 | 1.538091 |
| C59 | C68 | 1.539977 |
| C60 | H62 | 1.110907 |
| C60 | H63 | 1.104578 |
| C60 | H61 | 1.107059 |
| C64 | H67 | 1.106250 |
| C64 | H66 | 1.110882 |
| C64 | H65 | 1.106526 |
| C68 | H70 | 1.111609 |
| C68 | H71 | 1.106955 |
| C68 | H69 | 1.111168 |
Solvation input
| CPCM Dielectric | -0.01569769Eh |
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 | -1780.38137841 | Eh |
| Nuclear Repulsion | 4421.90598656 | Eh |
| Electronic Energy | -6202.28736497 | Eh |
| One Electron Energy | -11289.22443931 | Eh |
| Two Electron Energy | 5086.93707434 | Eh |
| Potential Energy | -3475.22674690 | Eh |
| Kinetic Energy | 1694.84536849 | Eh |
| Virial Ratio | 2.05046833 | |
| MP2 Energy | -1783.22582258 | Eh |
| Dispersion correction | -0.072058073 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.11973 | -48.68778 | 0.43195 |
| y | -5.83576 | 5.67293 | -0.16283 |
| z | -34.36740 | 34.14974 | -0.21766 |
| μ [Debye] | 1.29723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.38137841 | Eh |
| CPCM Dielectric | -0.01569769 | Eh |
| Nuclear Repulsion | 4421.90598656 | Eh |
| MP2 Energy | -1783.22582258 | Eh |
| Dispersion correction | -0.072058073 | Eh |
Report data
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