GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-06-c2-h2o 2e-pipr3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1976 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.166383 |
| Pd1 | O7 | 2.194491 |
| Pd1 | P31 | 2.236178 |
| Pd1 | C12 | 1.973960 |
| O2 | B4 | 1.532638 |
| O2 | H3 | 0.976137 |
| B4 | O6 | 1.428167 |
| B4 | O7 | 1.531867 |
| B4 | O5 | 1.460137 |
| O5 | H29 | 0.972901 |
| O6 | H30 | 0.971466 |
| O7 | H8 | 0.975933 |
| O9 | H10 | 0.994194 |
| O9 | H11 | 0.977186 |
| C12 | C13 | 1.393344 |
| C12 | C14 | 1.430994 |
| C13 | C17 | 1.428568 |
| C13 | H24 | 1.100921 |
| C14 | H22 | 1.101742 |
| C14 | C15 | 1.388290 |
| C15 | H23 | 1.102126 |
| C15 | C16 | 1.425416 |
| C16 | C17 | 1.442968 |
| C16 | C21 | 1.425488 |
| C17 | C18 | 1.426741 |
| C18 | H27 | 1.101583 |
| C18 | C19 | 1.387229 |
| C19 | H28 | 1.100830 |
| C19 | C20 | 1.421714 |
| C20 | H25 | 1.100597 |
| C20 | C21 | 1.387404 |
| C21 | H26 | 1.101634 |
| P31 | C32 | 1.877137 |
| P31 | C42 | 1.878733 |
| P31 | C52 | 1.876494 |
| C32 | H41 | 1.112735 |
| C32 | C33 | 1.536381 |
| C32 | C37 | 1.534352 |
| C33 | H34 | 1.109556 |
| C33 | H36 | 1.109252 |
| C33 | H35 | 1.107500 |
| C37 | H39 | 1.109210 |
| C37 | H38 | 1.109806 |
| C37 | H40 | 1.108123 |
| C42 | H51 | 1.111883 |
| C42 | C47 | 1.532271 |
| C42 | C43 | 1.535199 |
| C43 | H44 | 1.106902 |
| C43 | H46 | 1.109660 |
| C43 | H45 | 1.108526 |
| C47 | H50 | 1.110022 |
| C47 | H49 | 1.108269 |
| C47 | H48 | 1.108188 |
| C52 | C53 | 1.534101 |
| C52 | H61 | 1.111567 |
| C52 | C57 | 1.533624 |
| C53 | H55 | 1.106711 |
| C53 | H54 | 1.107091 |
| C53 | H56 | 1.110033 |
| C57 | H58 | 1.109261 |
| C57 | H60 | 1.106402 |
| C57 | H59 | 1.108566 |
Solvation input
| CPCM Dielectric | -0.01511766Eh |
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 | -1610.88554347 | Eh |
| Nuclear Repulsion | 3269.97528718 | Eh |
| Electronic Energy | -4880.86083066 | Eh |
| One Electron Energy | -8769.06117586 | Eh |
| Two Electron Energy | 3888.20034520 | Eh |
| Potential Energy | -3137.42107762 | Eh |
| Kinetic Energy | 1526.53553414 | Eh |
| Virial Ratio | 2.05525584 | |
| MP2 Energy | -1613.32888694 | Eh |
| Dispersion correction | -0.053257173 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.22273 | 40.74067 | 0.51794 |
| y | -68.49772 | 65.66635 | -2.83137 |
| z | 37.41090 | -37.83145 | -0.42054 |
| μ [Debye] | 7.39386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.88554347 | Eh |
| CPCM Dielectric | -0.01511766 | Eh |
| Nuclear Repulsion | 3269.97528718 | Eh |
| MP2 Energy | -1613.32888694 | Eh |
| Dispersion correction | -0.053257173 | Eh |
Report data
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