GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-11-c4 9b-cptjohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/614 |
| 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 | C7 | 2.260671 |
| Pd1 | O4 | 2.039784 |
| Pd1 | C8 | 2.275795 |
| Pd1 | O2 | 1.999468 |
| Pd1 | P24 | 2.317293 |
| O2 | H3 | 0.990043 |
| O4 | H5 | 0.978362 |
| H6 | C7 | 1.099463 |
| C7 | C9 | 1.437830 |
| C7 | C8 | 1.418563 |
| C8 | H19 | 1.099840 |
| C8 | C12 | 1.445402 |
| C9 | C10 | 1.376466 |
| C9 | H17 | 1.100213 |
| C10 | H18 | 1.101377 |
| C10 | C11 | 1.438993 |
| C11 | C12 | 1.437235 |
| C11 | C16 | 1.421490 |
| C12 | C13 | 1.418370 |
| C13 | H22 | 1.100618 |
| C13 | C14 | 1.392262 |
| C14 | C15 | 1.415758 |
| C14 | H23 | 1.100369 |
| C15 | H20 | 1.100459 |
| C15 | C16 | 1.392136 |
| C16 | H21 | 1.101585 |
| P24 | C60 | 1.873346 |
| P24 | C25 | 1.852426 |
| P24 | C46 | 1.873929 |
| C25 | C44 | 1.411884 |
| C25 | C26 | 1.426645 |
| C26 | C38 | 1.412659 |
| C26 | C27 | 1.496829 |
| C27 | C28 | 1.411739 |
| C27 | C36 | 1.411864 |
| C28 | H35 | 1.100586 |
| C28 | C29 | 1.403412 |
| C29 | C31 | 1.405545 |
| C29 | H30 | 1.100956 |
| C31 | H32 | 1.100942 |
| C31 | C33 | 1.403356 |
| C33 | H34 | 1.100600 |
| C33 | C36 | 1.403986 |
| C36 | H37 | 1.099653 |
| C38 | H39 | 1.100589 |
| C38 | C40 | 1.400463 |
| C40 | H43 | 1.100543 |
| C40 | C41 | 1.399902 |
| C41 | C44 | 1.401660 |
| C41 | H42 | 1.100401 |
| C44 | H45 | 1.097849 |
| C46 | C48 | 1.558738 |
| C46 | C57 | 1.556849 |
| C46 | H47 | 1.106653 |
| C48 | C50 | 1.542967 |
| C48 | H56 | 1.109525 |
| C48 | H49 | 1.108144 |
| C50 | H51 | 1.112185 |
| C50 | H55 | 1.108706 |
| C50 | C52 | 1.533202 |
| C52 | H54 | 1.113203 |
| C52 | C57 | 1.532926 |
| C52 | H53 | 1.108762 |
| C57 | H58 | 1.110735 |
| C57 | H59 | 1.107485 |
| C60 | C62 | 1.535857 |
| C60 | C71 | 1.544447 |
| C60 | H61 | 1.109396 |
| C62 | H63 | 1.104041 |
| C62 | C64 | 1.536647 |
| C62 | H70 | 1.110549 |
| C64 | C66 | 1.553180 |
| C64 | H69 | 1.108205 |
| C64 | H65 | 1.110466 |
| C66 | H68 | 1.108196 |
| C66 | C71 | 1.552872 |
| C66 | H67 | 1.108274 |
| C71 | H73 | 1.110893 |
| C71 | H72 | 1.106660 |
Solvation input
| CPCM Dielectric | -0.01683784Eh |
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 | -1856.37696474 | Eh |
| Nuclear Repulsion | 4841.46676252 | Eh |
| Electronic Energy | -6697.84372725 | Eh |
| One Electron Energy | -12228.54132742 | Eh |
| Two Electron Energy | 5530.69760017 | Eh |
| Potential Energy | -3626.90780843 | Eh |
| Kinetic Energy | 1770.53084369 | Eh |
| Virial Ratio | 2.04848609 | |
| MP2 Energy | -1859.35543952 | Eh |
| Dispersion correction | -0.075045989 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.94253 | -32.78158 | -0.83906 |
| y | -75.11398 | 73.47352 | -1.64047 |
| z | 100.87641 | -97.93331 | 2.94310 |
| μ [Debye] | 8.82593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.37696474 | Eh |
| CPCM Dielectric | -0.01683784 | Eh |
| Nuclear Repulsion | 4841.46676252 | Eh |
| MP2 Energy | -1859.35543952 | Eh |
| Dispersion correction | -0.075045989 | Eh |
Report data
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