GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-orcasp 3g-ptbu2cy-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4688 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.019457 |
| Pd1 | O2 | 2.196243 |
| Pd1 | O7 | 2.025942 |
| Pd1 | P31 | 2.425592 |
| O2 | B4 | 1.423573 |
| O2 | H3 | 0.976003 |
| B4 | O5 | 1.346221 |
| B4 | O6 | 1.373814 |
| O5 | H29 | 1.006412 |
| O6 | H30 | 0.973572 |
| O7 | H8 | 0.978877 |
| O9 | H11 | 1.023464 |
| O9 | H10 | 0.973868 |
| C12 | C14 | 1.431230 |
| C12 | C13 | 1.392423 |
| C13 | C17 | 1.428655 |
| C13 | H24 | 1.101553 |
| C14 | H22 | 1.103173 |
| C14 | C15 | 1.388789 |
| C15 | H23 | 1.102382 |
| C15 | C16 | 1.425931 |
| C16 | C17 | 1.442923 |
| C16 | C21 | 1.425674 |
| C17 | C18 | 1.426356 |
| C18 | C19 | 1.387347 |
| C18 | H27 | 1.101743 |
| C19 | H28 | 1.100908 |
| C19 | C20 | 1.421672 |
| C20 | C21 | 1.387490 |
| C20 | H25 | 1.100684 |
| C21 | H26 | 1.101701 |
| P31 | C45 | 1.925517 |
| P31 | C32 | 1.916611 |
| P31 | C58 | 1.880330 |
| C32 | C41 | 1.537419 |
| C32 | C33 | 1.544014 |
| C32 | C37 | 1.539906 |
| C33 | H34 | 1.111364 |
| C33 | H35 | 1.104177 |
| C33 | H36 | 1.105770 |
| C37 | H38 | 1.111093 |
| C37 | H40 | 1.106626 |
| C37 | H39 | 1.107154 |
| C41 | H44 | 1.106107 |
| C41 | H43 | 1.106714 |
| C41 | H42 | 1.111773 |
| C45 | C50 | 1.544046 |
| C45 | C54 | 1.537311 |
| C45 | C46 | 1.544463 |
| C46 | H47 | 1.105109 |
| C46 | H48 | 1.111159 |
| C46 | H49 | 1.111220 |
| C50 | H52 | 1.110810 |
| C50 | H51 | 1.105771 |
| C50 | H53 | 1.109715 |
| C54 | H55 | 1.107167 |
| C54 | H57 | 1.111734 |
| C54 | H56 | 1.105837 |
| C58 | C71 | 1.540861 |
| C58 | H74 | 1.114367 |
| C58 | C59 | 1.542936 |
| C59 | C62 | 1.534820 |
| C59 | H60 | 1.106925 |
| C59 | H61 | 1.112683 |
| C62 | H70 | 1.112609 |
| C62 | H63 | 1.110629 |
| C62 | C64 | 1.532915 |
| C64 | H65 | 1.113878 |
| C64 | H66 | 1.110572 |
| C64 | C67 | 1.533067 |
| C67 | C71 | 1.538276 |
| C67 | H68 | 1.110746 |
| C67 | H69 | 1.113316 |
| C71 | H73 | 1.106455 |
| C71 | H72 | 1.110466 |
Solvation input
| CPCM Dielectric | -0.01404313Eh |
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 | -1805.54155228 | Eh |
| Nuclear Repulsion | 4182.81165897 | Eh |
| Electronic Energy | -5988.35321125 | Eh |
| One Electron Energy | -10853.48150007 | Eh |
| Two Electron Energy | 4865.12828883 | Eh |
| Potential Energy | -3525.84418398 | Eh |
| Kinetic Energy | 1720.30263170 | Eh |
| Virial Ratio | 2.04954879 | |
| MP2 Energy | -1808.37449919 | Eh |
| Dispersion correction | -0.064237848 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.91751 | 59.48546 | -1.43205 |
| y | -11.94002 | 12.91361 | 0.97360 |
| z | -15.74817 | 16.27715 | 0.52898 |
| μ [Debye] | 4.60233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.54155228 | Eh |
| CPCM Dielectric | -0.01404313 | Eh |
| Nuclear Repulsion | 4182.81165897 | Eh |
| MP2 Energy | -1808.37449919 | Eh |
| Dispersion correction | -0.064237848 | Eh |
Report data
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