GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-21-t4 9b-cptjohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/594 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.360968 |
| Pd1 | O4 | 2.033844 |
| Pd1 | C7 | 2.326252 |
| Pd1 | O2 | 2.018555 |
| Pd1 | P24 | 2.285756 |
| O2 | H3 | 0.976711 |
| O4 | H6 | 0.978206 |
| H5 | C7 | 1.098962 |
| C7 | C9 | 1.434894 |
| C7 | C8 | 1.413164 |
| C8 | H19 | 1.100508 |
| C8 | C12 | 1.440678 |
| C9 | C10 | 1.378416 |
| C9 | H17 | 1.100127 |
| C10 | C11 | 1.436420 |
| C10 | H18 | 1.101217 |
| C11 | C16 | 1.423563 |
| C11 | C12 | 1.441025 |
| C12 | C13 | 1.420375 |
| C13 | H22 | 1.099906 |
| C13 | C14 | 1.390373 |
| C14 | H23 | 1.100582 |
| C14 | C15 | 1.417729 |
| C15 | H20 | 1.100388 |
| C15 | C16 | 1.389564 |
| C16 | H21 | 1.101231 |
| P24 | C25 | 1.855081 |
| P24 | C60 | 1.864848 |
| P24 | C46 | 1.854743 |
| C25 | C44 | 1.413626 |
| C25 | C26 | 1.423400 |
| C26 | C38 | 1.415502 |
| C26 | C27 | 1.486578 |
| C27 | C28 | 1.413268 |
| C27 | C36 | 1.413432 |
| C28 | H29 | 1.101020 |
| C28 | C30 | 1.403397 |
| C30 | H31 | 1.100401 |
| C30 | C32 | 1.404092 |
| C32 | C34 | 1.402784 |
| C32 | H33 | 1.100975 |
| C34 | H35 | 1.099771 |
| C34 | C36 | 1.404740 |
| C36 | H37 | 1.097463 |
| C38 | C40 | 1.398094 |
| C38 | H39 | 1.100436 |
| C40 | H41 | 1.100503 |
| C40 | C42 | 1.402836 |
| C42 | C44 | 1.399366 |
| C42 | H43 | 1.100387 |
| C44 | H45 | 1.100681 |
| C46 | C48 | 1.541005 |
| C46 | H47 | 1.113475 |
| C46 | C57 | 1.555654 |
| C48 | H56 | 1.109438 |
| C48 | H49 | 1.108670 |
| C48 | C50 | 1.534513 |
| C50 | H55 | 1.108849 |
| C50 | H51 | 1.112650 |
| C50 | C52 | 1.539678 |
| C52 | H54 | 1.108028 |
| C52 | C57 | 1.553319 |
| C52 | H53 | 1.108477 |
| C57 | H58 | 1.108515 |
| C57 | H59 | 1.105697 |
| C60 | H61 | 1.111137 |
| C60 | C62 | 1.563254 |
| C60 | C71 | 1.550909 |
| C62 | C64 | 1.541425 |
| C62 | H63 | 1.109041 |
| C62 | H70 | 1.108633 |
| C64 | C66 | 1.534335 |
| C64 | H69 | 1.109571 |
| C64 | H65 | 1.108821 |
| C66 | H67 | 1.113104 |
| C66 | C71 | 1.535003 |
| C66 | H68 | 1.108812 |
| C71 | H72 | 1.107392 |
| C71 | H73 | 1.111920 |
Solvation input
| CPCM Dielectric | -0.01496157Eh |
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 | -1856.39638163 | Eh |
| Nuclear Repulsion | 4743.91955626 | Eh |
| Electronic Energy | -6600.31593789 | Eh |
| One Electron Energy | -12035.00666319 | Eh |
| Two Electron Energy | 5434.69072531 | Eh |
| Potential Energy | -3626.95602073 | Eh |
| Kinetic Energy | 1770.55963910 | Eh |
| Virial Ratio | 2.04848001 | |
| MP2 Energy | -1859.36506727 | Eh |
| Dispersion correction | -0.072847128 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.61715 | -46.29553 | 0.32163 |
| y | -19.62450 | 19.58976 | -0.03474 |
| z | -25.63603 | 25.37803 | -0.25800 |
| μ [Debye] | 1.05174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.39638163 | Eh |
| CPCM Dielectric | -0.01496157 | Eh |
| Nuclear Repulsion | 4743.91955626 | Eh |
| MP2 Energy | -1859.36506727 | Eh |
| Dispersion correction | -0.072847128 | Eh |
Report data
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