GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1 9c-etjohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/579 |
| 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 | 2.144380 |
| Pd1 | O7 | 2.019430 |
| Pd1 | P28 | 2.206099 |
| O2 | H4 | 0.976751 |
| O2 | B5 | 1.574193 |
| O3 | B5 | 1.435062 |
| O3 | H27 | 0.971757 |
| B5 | C9 | 1.647446 |
| B5 | O6 | 1.471934 |
| O6 | H26 | 0.975271 |
| O7 | H8 | 0.980215 |
| C9 | C10 | 1.405201 |
| C9 | C11 | 1.435588 |
| C10 | C14 | 1.425758 |
| C10 | H21 | 1.102713 |
| C11 | C12 | 1.385065 |
| C11 | H19 | 1.100538 |
| C12 | H20 | 1.102427 |
| C12 | C13 | 1.428513 |
| C13 | C18 | 1.425023 |
| C13 | C14 | 1.443244 |
| C14 | C15 | 1.426062 |
| C15 | C16 | 1.387257 |
| C15 | H24 | 1.101477 |
| C16 | C17 | 1.421726 |
| C16 | H25 | 1.100639 |
| C17 | H22 | 1.100813 |
| C17 | C18 | 1.388502 |
| C18 | H23 | 1.101687 |
| P28 | C50 | 1.846658 |
| P28 | C29 | 1.852403 |
| P28 | C57 | 1.850737 |
| C29 | C30 | 1.421135 |
| C29 | C48 | 1.414358 |
| C30 | C42 | 1.415007 |
| C30 | C31 | 1.489359 |
| C31 | C40 | 1.410214 |
| C31 | C32 | 1.412909 |
| C32 | C33 | 1.403053 |
| C32 | H39 | 1.100585 |
| C33 | C35 | 1.405645 |
| C33 | H34 | 1.100431 |
| C35 | H36 | 1.100644 |
| C35 | C37 | 1.402335 |
| C37 | C40 | 1.405233 |
| C37 | H38 | 1.099534 |
| C40 | H41 | 1.098795 |
| C42 | C44 | 1.398695 |
| C42 | H43 | 1.100477 |
| C44 | C46 | 1.402108 |
| C44 | H45 | 1.100439 |
| C46 | C48 | 1.399439 |
| C46 | H47 | 1.100280 |
| C48 | H49 | 1.100832 |
| C50 | H51 | 1.108703 |
| C50 | H52 | 1.110363 |
| C50 | C53 | 1.526970 |
| C53 | H56 | 1.108466 |
| C53 | H54 | 1.108331 |
| C53 | H55 | 1.106061 |
| C57 | H58 | 1.110503 |
| C57 | H59 | 1.111201 |
| C57 | C60 | 1.530268 |
| C60 | H62 | 1.109454 |
| C60 | H61 | 1.109790 |
| C60 | H63 | 1.108473 |
Solvation input
| CPCM Dielectric | -0.01845994Eh |
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 | -1799.33060738 | Eh |
| Nuclear Repulsion | 4100.43006586 | Eh |
| Electronic Energy | -5899.76067324 | Eh |
| One Electron Energy | -10678.36841087 | Eh |
| Two Electron Energy | 4778.60773763 | Eh |
| Potential Energy | -3513.45725453 | Eh |
| Kinetic Energy | 1714.12664714 | Eh |
| Virial Ratio | 2.04970692 | |
| MP2 Energy | -1802.09123781 | Eh |
| Dispersion correction | -0.064005128 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.29552 | 1.50501 | 1.80053 |
| y | 58.21985 | -55.99491 | 2.22494 |
| z | -30.52867 | 29.97605 | -0.55262 |
| μ [Debye] | 7.40953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.33060738 | Eh |
| CPCM Dielectric | -0.01845994 | Eh |
| Nuclear Repulsion | 4100.43006586 | Eh |
| MP2 Energy | -1802.09123781 | Eh |
| Dispersion correction | -0.064005128 | Eh |
Report data
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