GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-07-ts-c2-c3 9b-cptjohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/622 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.979401 |
| Pd1 | O7 | 2.185575 |
| Pd1 | P31 | 2.234547 |
| O2 | B4 | 1.483910 |
| O2 | H3 | 0.974889 |
| B4 | O6 | 1.473811 |
| B4 | O7 | 1.542319 |
| B4 | O5 | 1.444590 |
| O5 | H29 | 0.972148 |
| O6 | H30 | 0.973621 |
| O7 | H8 | 0.974648 |
| O9 | H11 | 0.977542 |
| O9 | H10 | 1.018707 |
| H12 | C14 | 1.099608 |
| H13 | C15 | 1.102069 |
| C14 | C15 | 1.388101 |
| C14 | C17 | 1.430128 |
| C15 | C18 | 1.426380 |
| H16 | C19 | 1.101605 |
| C17 | C20 | 1.391704 |
| C18 | C21 | 1.442334 |
| C18 | C19 | 1.425079 |
| C19 | C22 | 1.387827 |
| C20 | C21 | 1.428358 |
| C20 | H24 | 1.099050 |
| C21 | C25 | 1.426435 |
| C22 | H23 | 1.100588 |
| C22 | C26 | 1.421554 |
| C25 | C26 | 1.387525 |
| C25 | H27 | 1.101862 |
| C26 | H28 | 1.100821 |
| P31 | C53 | 1.884436 |
| P31 | C32 | 1.868351 |
| P31 | C67 | 1.864449 |
| C32 | C51 | 1.415016 |
| C32 | C33 | 1.423289 |
| C33 | C34 | 1.416236 |
| C33 | C40 | 1.491993 |
| C34 | H35 | 1.100441 |
| C34 | C36 | 1.397982 |
| C36 | C38 | 1.402283 |
| C36 | H37 | 1.100375 |
| C38 | C51 | 1.398958 |
| C38 | H39 | 1.100386 |
| C40 | C49 | 1.411351 |
| C40 | C41 | 1.410363 |
| C41 | C42 | 1.403493 |
| C41 | H48 | 1.100375 |
| C42 | C43 | 1.403622 |
| C42 | H47 | 1.099592 |
| C43 | H44 | 1.100338 |
| C43 | C45 | 1.404936 |
| C45 | H46 | 1.100681 |
| C45 | C49 | 1.401350 |
| C49 | H50 | 1.097631 |
| C51 | H52 | 1.099838 |
| C53 | H54 | 1.109991 |
| C53 | C64 | 1.555751 |
| C53 | C55 | 1.563330 |
| C55 | C57 | 1.537652 |
| C55 | H63 | 1.105576 |
| C55 | H56 | 1.109440 |
| C57 | C59 | 1.532175 |
| C57 | H62 | 1.109991 |
| C57 | H58 | 1.108608 |
| C59 | C64 | 1.536198 |
| C59 | H60 | 1.112495 |
| C59 | H61 | 1.108616 |
| C64 | H66 | 1.110877 |
| C64 | H65 | 1.106792 |
| C67 | C78 | 1.542750 |
| C67 | H68 | 1.112252 |
| C67 | C69 | 1.559660 |
| C69 | H77 | 1.104519 |
| C69 | H70 | 1.108569 |
| C69 | C71 | 1.547854 |
| C71 | H76 | 1.108995 |
| C71 | H72 | 1.108034 |
| C71 | C73 | 1.536664 |
| C73 | C78 | 1.534596 |
| C73 | H74 | 1.112231 |
| C73 | H75 | 1.108508 |
| C78 | H80 | 1.107806 |
| C78 | H79 | 1.108567 |
Solvation input
| CPCM Dielectric | -0.01732395Eh |
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 | -2108.34141389 | Eh |
| Nuclear Repulsion | 5703.60172881 | Eh |
| Electronic Energy | -7811.94314270 | Eh |
| One Electron Energy | -14298.25960097 | Eh |
| Two Electron Energy | 6486.31645827 | Eh |
| Potential Energy | -4130.28271664 | Eh |
| Kinetic Energy | 2021.94130275 | Eh |
| Virial Ratio | 2.04273127 | |
| MP2 Energy | -2111.68660714 | Eh |
| Dispersion correction | -0.080615785 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.06364 | -26.50637 | -0.44273 |
| y | 69.67483 | -66.95885 | 2.71598 |
| z | 37.60568 | -36.69316 | 0.91252 |
| μ [Debye] | 7.36913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.34141389 | Eh |
| CPCM Dielectric | -0.01732395 | Eh |
| Nuclear Repulsion | 5703.60172881 | Eh |
| MP2 Energy | -2111.68660714 | Eh |
| Dispersion correction | -0.080615785 | Eh |
Report data
This HTML file
