GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-07-ts-c2-c3/9c-etjohnphos-07-ts-c2-c3-orcasp 9c-etjohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3098 |
| 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 | C17 | 1.975356 |
| Pd1 | O7 | 2.186864 |
| Pd1 | P31 | 2.217645 |
| O2 | B4 | 1.488834 |
| O2 | H3 | 0.975115 |
| B4 | O6 | 1.470675 |
| B4 | O7 | 1.545864 |
| B4 | O5 | 1.443005 |
| O5 | H29 | 0.972150 |
| O6 | H30 | 0.973637 |
| O7 | H8 | 0.975550 |
| O9 | H10 | 0.977024 |
| O9 | H11 | 1.016186 |
| H12 | C14 | 1.099868 |
| H13 | C15 | 1.102184 |
| C14 | C17 | 1.429106 |
| C14 | C15 | 1.388014 |
| C15 | C18 | 1.425852 |
| H16 | C19 | 1.101664 |
| C17 | C20 | 1.391567 |
| C18 | C19 | 1.425322 |
| C18 | C21 | 1.442763 |
| C19 | C22 | 1.387649 |
| C20 | H24 | 1.099673 |
| C20 | C21 | 1.428573 |
| C21 | C25 | 1.426608 |
| C22 | H23 | 1.100619 |
| C22 | C26 | 1.421640 |
| C25 | H27 | 1.101853 |
| C25 | C26 | 1.387325 |
| C26 | H28 | 1.100843 |
| P31 | C53 | 1.867456 |
| P31 | C32 | 1.862133 |
| P31 | C60 | 1.856376 |
| C32 | C33 | 1.421897 |
| C32 | C51 | 1.414503 |
| C33 | C34 | 1.415831 |
| C33 | C40 | 1.490439 |
| C34 | C36 | 1.398236 |
| C34 | H35 | 1.100446 |
| C36 | C38 | 1.402511 |
| C36 | H37 | 1.100438 |
| C38 | H39 | 1.100390 |
| C38 | C51 | 1.399370 |
| C40 | C49 | 1.412492 |
| C40 | C41 | 1.410003 |
| C41 | C42 | 1.403412 |
| C41 | H48 | 1.100686 |
| C42 | C43 | 1.403460 |
| C42 | H47 | 1.098919 |
| C43 | C45 | 1.405921 |
| C43 | H44 | 1.100411 |
| C45 | H46 | 1.100450 |
| C45 | C49 | 1.400951 |
| C49 | H50 | 1.098619 |
| C51 | H52 | 1.100317 |
| C53 | C56 | 1.528944 |
| C53 | H54 | 1.109862 |
| C53 | H55 | 1.109965 |
| C56 | H59 | 1.108737 |
| C56 | H57 | 1.109148 |
| C56 | H58 | 1.108912 |
| C60 | H62 | 1.111332 |
| C60 | H61 | 1.109145 |
| C60 | C63 | 1.526852 |
| C63 | H65 | 1.107618 |
| C63 | H66 | 1.109305 |
| C63 | H64 | 1.108341 |
Solvation input
| CPCM Dielectric | -0.01814918Eh |
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 | -1875.65392306 | Eh |
| Nuclear Repulsion | 4345.40878578 | Eh |
| Electronic Energy | -6221.06270884 | Eh |
| One Electron Energy | -11273.17045069 | Eh |
| Two Electron Energy | 5052.10774185 | Eh |
| Potential Energy | -3665.88655871 | Eh |
| Kinetic Energy | 1790.23263565 | Eh |
| Virial Ratio | 2.04771519 | |
| MP2 Energy | -1878.5379334 | Eh |
| Dispersion correction | -0.065256532 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.10531 | -12.27042 | -1.16511 |
| y | 59.63413 | -56.93508 | 2.69904 |
| z | 50.48004 | -50.03091 | 0.44914 |
| μ [Debye] | 7.55903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.65392306 | Eh |
| CPCM Dielectric | -0.01814918 | Eh |
| Nuclear Repulsion | 4345.40878578 | Eh |
| MP2 Energy | -1878.5379334 | Eh |
| Dispersion correction | -0.065256532 | Eh |
Report data
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