GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4 9b-cptjohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/596 |
| 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 | 2.204682 |
| Pd1 | O2 | 1.999290 |
| Pd1 | O4 | 2.124206 |
| Pd1 | H5 | 1.933774 |
| Pd1 | P24 | 2.291825 |
| O2 | H3 | 0.977857 |
| O4 | H6 | 0.982572 |
| O4 | H5 | 1.303896 |
| H5 | C7 | 1.369432 |
| C7 | C8 | 1.398504 |
| C7 | C9 | 1.435600 |
| C8 | H19 | 1.101152 |
| C8 | C12 | 1.424801 |
| C9 | C10 | 1.385104 |
| C9 | H17 | 1.101872 |
| C10 | H18 | 1.101879 |
| C10 | C11 | 1.428272 |
| C11 | C16 | 1.424997 |
| C11 | C12 | 1.444384 |
| C12 | C13 | 1.426705 |
| C13 | C14 | 1.386612 |
| C13 | H22 | 1.101627 |
| C14 | H23 | 1.100576 |
| C14 | C15 | 1.421830 |
| C15 | H20 | 1.100729 |
| C15 | C16 | 1.387857 |
| C16 | H21 | 1.101363 |
| P24 | C60 | 1.865941 |
| P24 | C46 | 1.852396 |
| P24 | C25 | 1.857821 |
| C25 | C26 | 1.421489 |
| C25 | C44 | 1.413330 |
| C26 | C27 | 1.486940 |
| C26 | C38 | 1.415310 |
| C27 | C28 | 1.413219 |
| C27 | C36 | 1.412239 |
| C28 | H29 | 1.100991 |
| C28 | C30 | 1.404617 |
| C30 | C32 | 1.404795 |
| C30 | H31 | 1.100522 |
| C32 | H33 | 1.100637 |
| C32 | C34 | 1.403342 |
| C34 | H35 | 1.100044 |
| C34 | C36 | 1.403622 |
| C36 | H37 | 1.098354 |
| C38 | H39 | 1.100552 |
| C38 | C40 | 1.398405 |
| C40 | C42 | 1.403106 |
| C40 | H41 | 1.100503 |
| C42 | C44 | 1.399539 |
| C42 | H43 | 1.100431 |
| C44 | H45 | 1.100937 |
| C46 | C48 | 1.541981 |
| C46 | H47 | 1.112893 |
| C46 | C57 | 1.555266 |
| C48 | H56 | 1.109996 |
| C48 | H49 | 1.108881 |
| C48 | C50 | 1.534549 |
| C50 | H51 | 1.112487 |
| C50 | H55 | 1.108788 |
| C50 | C52 | 1.539901 |
| C52 | C57 | 1.553937 |
| C52 | H53 | 1.108403 |
| C52 | H54 | 1.108065 |
| C57 | H58 | 1.108438 |
| C57 | H59 | 1.105546 |
| C60 | H61 | 1.110546 |
| C60 | C62 | 1.563009 |
| C60 | C71 | 1.555016 |
| C62 | H63 | 1.109494 |
| C62 | H70 | 1.108618 |
| C62 | C64 | 1.540093 |
| C64 | H69 | 1.110459 |
| C64 | H65 | 1.108631 |
| C64 | C66 | 1.533800 |
| C66 | H67 | 1.112766 |
| C66 | C71 | 1.535650 |
| C66 | H68 | 1.108589 |
| C71 | H72 | 1.107264 |
| C71 | H73 | 1.110264 |
Solvation input
| CPCM Dielectric | -0.01476676Eh |
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 | -1856.35957959 | Eh |
| Nuclear Repulsion | 4589.18118767 | Eh |
| Electronic Energy | -6445.54076726 | Eh |
| One Electron Energy | -11724.84558111 | Eh |
| Two Electron Energy | 5279.30481385 | Eh |
| Potential Energy | -3626.87643313 | Eh |
| Kinetic Energy | 1770.51685354 | Eh |
| Virial Ratio | 2.04848456 | |
| MP2 Energy | -1859.32626229 | Eh |
| Dispersion correction | -0.069980166 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.85500 | -29.56520 | 1.28980 |
| y | -5.84631 | 6.34654 | 0.50023 |
| z | -13.24994 | 13.22931 | -0.02063 |
| μ [Debye] | 3.51673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.35957959 | Eh |
| CPCM Dielectric | -0.01476676 | Eh |
| Nuclear Repulsion | 4589.18118767 | Eh |
| MP2 Energy | -1859.32626229 | Eh |
| Dispersion correction | -0.069980166 | Eh |
Report data
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