GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-17-ts-t2-t3 9c-etjohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/549 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.010619 |
| Pd1 | C12 | 2.007540 |
| Pd1 | P31 | 2.382970 |
| O2 | H3 | 0.978149 |
| O4 | H6 | 0.985485 |
| O4 | H5 | 0.979956 |
| O7 | B9 | 1.382660 |
| O7 | H8 | 0.991645 |
| B9 | O10 | 1.387582 |
| B9 | O11 | 1.368792 |
| O10 | H29 | 0.975122 |
| O11 | H30 | 0.973549 |
| C12 | C14 | 1.430634 |
| C12 | C13 | 1.393535 |
| C13 | H24 | 1.102511 |
| C13 | C17 | 1.427940 |
| C14 | H22 | 1.101931 |
| C14 | C15 | 1.388276 |
| C15 | H23 | 1.102187 |
| C15 | C16 | 1.425228 |
| C16 | C17 | 1.443766 |
| C16 | C21 | 1.425754 |
| C17 | C18 | 1.427370 |
| C18 | H27 | 1.102134 |
| C18 | C19 | 1.387237 |
| C19 | C20 | 1.421988 |
| C19 | H28 | 1.100848 |
| C20 | H25 | 1.100605 |
| C20 | C21 | 1.387486 |
| C21 | H26 | 1.101597 |
| P31 | C53 | 1.865049 |
| P31 | C60 | 1.856503 |
| P31 | C32 | 1.853307 |
| C32 | C33 | 1.422599 |
| C32 | C51 | 1.411779 |
| C33 | C34 | 1.492186 |
| C33 | C45 | 1.413314 |
| C34 | C43 | 1.413591 |
| C34 | C35 | 1.411782 |
| C35 | H36 | 1.100771 |
| C35 | C37 | 1.403676 |
| C37 | C39 | 1.407993 |
| C37 | H38 | 1.100407 |
| C39 | H40 | 1.101051 |
| C39 | C41 | 1.405525 |
| C41 | H42 | 1.100106 |
| C41 | C43 | 1.405248 |
| C43 | H44 | 1.101994 |
| C45 | C47 | 1.399824 |
| C45 | H46 | 1.100687 |
| C47 | C49 | 1.402005 |
| C47 | H48 | 1.100555 |
| C49 | H50 | 1.100546 |
| C49 | C51 | 1.400921 |
| C51 | H52 | 1.099539 |
| C53 | H55 | 1.111470 |
| C53 | C56 | 1.529385 |
| C53 | H54 | 1.109999 |
| C56 | H58 | 1.108865 |
| C56 | H59 | 1.108858 |
| C56 | H57 | 1.108384 |
| C60 | H62 | 1.110155 |
| C60 | H61 | 1.109493 |
| C60 | C63 | 1.531196 |
| C63 | H66 | 1.108970 |
| C63 | H65 | 1.109234 |
| C63 | H64 | 1.108800 |
Solvation input
| CPCM Dielectric | -0.01630845Eh |
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 | -1875.60911563 | Eh |
| Nuclear Repulsion | 4268.72881545 | Eh |
| Electronic Energy | -6144.33793108 | Eh |
| One Electron Energy | -11119.61733688 | Eh |
| Two Electron Energy | 4975.27940580 | Eh |
| Potential Energy | -3665.83971980 | Eh |
| Kinetic Energy | 1790.23060417 | Eh |
| Virial Ratio | 2.04769135 | |
| MP2 Energy | -1878.48634306 | Eh |
| Dispersion correction | -0.063876094 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.42676 | -9.91824 | 1.50852 |
| y | 29.73253 | -29.83775 | -0.10522 |
| z | 28.95320 | -27.84845 | 1.10474 |
| μ [Debye] | 4.76013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.60911563 | Eh |
| CPCM Dielectric | -0.01630845 | Eh |
| Nuclear Repulsion | 4268.72881545 | Eh |
| MP2 Energy | -1878.48634306 | Eh |
| Dispersion correction | -0.063876094 | Eh |
Report data
This HTML file
