GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-14-ts-t1-t2 3a-iprjohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1517 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.987431 |
| Pd1 | O4 | 2.086844 |
| Pd1 | C9 | 2.169190 |
| Pd1 | P28 | 2.298235 |
| O2 | H3 | 0.978378 |
| O4 | B7 | 1.501587 |
| O4 | H6 | 0.982070 |
| O5 | H27 | 0.972269 |
| O5 | B7 | 1.411896 |
| B7 | O8 | 1.417770 |
| B7 | C9 | 1.931233 |
| O8 | H26 | 0.972886 |
| C9 | C11 | 1.438502 |
| C9 | C10 | 1.402604 |
| C10 | H21 | 1.100331 |
| C10 | C14 | 1.423335 |
| C11 | H19 | 1.101162 |
| C11 | C12 | 1.384603 |
| C12 | H20 | 1.102010 |
| C12 | C13 | 1.429395 |
| C13 | C18 | 1.423901 |
| C13 | C14 | 1.443480 |
| C14 | C15 | 1.426659 |
| C15 | H24 | 1.101692 |
| C15 | C16 | 1.386959 |
| C16 | C17 | 1.421632 |
| C16 | H25 | 1.100597 |
| C17 | H22 | 1.100784 |
| C17 | C18 | 1.388734 |
| C18 | H23 | 1.101425 |
| P28 | C29 | 1.853991 |
| P28 | C50 | 1.874084 |
| P28 | C60 | 1.880481 |
| C29 | C48 | 1.415121 |
| C29 | C30 | 1.424434 |
| C30 | C42 | 1.415611 |
| C30 | C31 | 1.489627 |
| C31 | C40 | 1.411134 |
| C31 | C32 | 1.414485 |
| C32 | H39 | 1.100829 |
| C32 | C33 | 1.404462 |
| C33 | C35 | 1.404940 |
| C33 | H34 | 1.100162 |
| C35 | C37 | 1.402977 |
| C35 | H36 | 1.100466 |
| C37 | H38 | 1.100203 |
| C37 | C40 | 1.402989 |
| C40 | H41 | 1.096634 |
| C42 | H43 | 1.100394 |
| C42 | C44 | 1.398287 |
| C44 | C46 | 1.401960 |
| C44 | H45 | 1.100450 |
| C46 | C48 | 1.399752 |
| C46 | H47 | 1.100343 |
| C48 | H49 | 1.098630 |
| C50 | H51 | 1.111659 |
| C50 | C56 | 1.531819 |
| C50 | C52 | 1.530053 |
| C52 | H53 | 1.110157 |
| C52 | H55 | 1.108969 |
| C52 | H54 | 1.108185 |
| C56 | H59 | 1.106451 |
| C56 | H57 | 1.109704 |
| C56 | H58 | 1.110746 |
| C60 | C66 | 1.533446 |
| C60 | H61 | 1.111621 |
| C60 | C62 | 1.533617 |
| C62 | H63 | 1.109539 |
| C62 | H64 | 1.107564 |
| C62 | H65 | 1.110264 |
| C66 | H67 | 1.109682 |
| C66 | H68 | 1.107976 |
| C66 | H69 | 1.107721 |
Solvation input
| CPCM Dielectric | -0.01907728Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1877.68762934 | Eh |
| Nuclear Repulsion | 4506.71784984 | Eh |
| Electronic Energy | -6384.40547918 | Eh |
| One Electron Energy | -11594.18946488 | Eh |
| Two Electron Energy | 5209.78398571 | Eh |
| Potential Energy | -3669.69779744 | Eh |
| Kinetic Energy | 1792.01016810 | Eh |
| Virial Ratio | 2.04781081 | |
| MP2 Energy | -1880.61302461 | Eh |
| Dispersion correction | -0.067980188 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.52386 | -26.52656 | 1.99730 |
| y | 22.05500 | -21.99074 | 0.06426 |
| z | -21.21844 | 20.20159 | -1.01685 |
| μ [Debye] | 5.69914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.68762934 | Eh |
| CPCM Dielectric | -0.01907728 | Eh |
| Nuclear Repulsion | 4506.71784984 | Eh |
| MP2 Energy | -1880.61302461 | Eh |
| Dispersion correction | -0.067980188 | Eh |
Report data
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