GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-14-ts-t1-t2 9c-etjohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/555 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985766 |
| Pd1 | O4 | 2.107547 |
| Pd1 | C9 | 2.147776 |
| Pd1 | P28 | 2.298276 |
| O2 | H3 | 0.977837 |
| O4 | H6 | 0.983697 |
| O4 | B7 | 1.482382 |
| O5 | B7 | 1.421572 |
| O5 | H27 | 0.973564 |
| B7 | O8 | 1.414757 |
| O8 | H26 | 0.972835 |
| C9 | C11 | 1.438702 |
| C9 | C10 | 1.401377 |
| C10 | C14 | 1.425971 |
| C10 | H21 | 1.101126 |
| C11 | H19 | 1.098998 |
| C11 | C12 | 1.383050 |
| C12 | H20 | 1.102199 |
| C12 | C13 | 1.429574 |
| C13 | C18 | 1.423687 |
| C13 | C14 | 1.443373 |
| C14 | C15 | 1.426394 |
| C15 | C16 | 1.387459 |
| C15 | H24 | 1.101360 |
| C16 | C17 | 1.421037 |
| C16 | H25 | 1.100650 |
| C17 | C18 | 1.388987 |
| C17 | H22 | 1.100843 |
| C18 | H23 | 1.101544 |
| P28 | C57 | 1.849073 |
| P28 | C50 | 1.862709 |
| P28 | C29 | 1.854339 |
| C29 | C48 | 1.413029 |
| C29 | C30 | 1.422247 |
| C30 | C42 | 1.414800 |
| C30 | C31 | 1.487645 |
| C31 | C32 | 1.412194 |
| C31 | C40 | 1.413556 |
| C32 | H39 | 1.098498 |
| C32 | C33 | 1.403497 |
| C33 | C35 | 1.402777 |
| C33 | H34 | 1.099882 |
| C35 | H36 | 1.100180 |
| C35 | C37 | 1.405173 |
| C37 | H38 | 1.100141 |
| C37 | C40 | 1.404850 |
| C40 | H41 | 1.100938 |
| C42 | C44 | 1.398875 |
| C42 | H43 | 1.100571 |
| C44 | H45 | 1.100521 |
| C44 | C46 | 1.403056 |
| C46 | C48 | 1.399967 |
| C46 | H47 | 1.100429 |
| C48 | H49 | 1.100981 |
| C50 | H52 | 1.110987 |
| C50 | H51 | 1.110226 |
| C50 | C53 | 1.531056 |
| C53 | H56 | 1.109224 |
| C53 | H55 | 1.108460 |
| C53 | H54 | 1.109435 |
| C57 | H59 | 1.111377 |
| C57 | C60 | 1.528233 |
| C57 | H58 | 1.108859 |
| C60 | H63 | 1.108686 |
| C60 | H61 | 1.107458 |
| C60 | H62 | 1.109796 |
Solvation input
| CPCM Dielectric | -0.01707650Eh |
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 | -1799.33754213 | Eh |
| Nuclear Repulsion | 4024.04273847 | Eh |
| Electronic Energy | -5823.38028060 | Eh |
| One Electron Energy | -10526.00927284 | Eh |
| Two Electron Energy | 4702.62899224 | Eh |
| Potential Energy | -3513.34137133 | Eh |
| Kinetic Energy | 1714.00382920 | Eh |
| Virial Ratio | 2.04978619 | |
| MP2 Energy | -1802.09669968 | Eh |
| Dispersion correction | -0.061429417 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.72680 | -6.49099 | 2.23581 |
| y | 10.30982 | -10.13980 | 0.17002 |
| z | 12.42020 | -12.44915 | -0.02895 |
| μ [Debye] | 5.69986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.33754213 | Eh |
| CPCM Dielectric | -0.0170765 | Eh |
| Nuclear Repulsion | 4024.04273847 | Eh |
| MP2 Energy | -1802.09669968 | Eh |
| Dispersion correction | -0.061429417 | Eh |
Report data
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