GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-08-c3-boh3/3g-ptbu2cy-08-c3-boh3-orcasp 3g-ptbu2cy-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4704 |
| 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 | O9 | 2.183961 |
| Pd1 | O7 | 2.189126 |
| Pd1 | P31 | 2.282838 |
| Pd1 | C17 | 1.974827 |
| O2 | H3 | 0.972185 |
| O2 | B4 | 1.451232 |
| B4 | O5 | 1.433770 |
| B4 | O6 | 1.512672 |
| B4 | O7 | 1.548449 |
| O5 | H29 | 0.971211 |
| O6 | H30 | 0.974603 |
| O7 | H8 | 0.975085 |
| O9 | H10 | 1.040313 |
| O9 | H11 | 0.977291 |
| H12 | C14 | 1.102909 |
| H13 | C15 | 1.102061 |
| C14 | C17 | 1.433248 |
| C14 | C15 | 1.388423 |
| C15 | C18 | 1.425564 |
| H16 | C19 | 1.101627 |
| C17 | C20 | 1.391525 |
| C18 | C19 | 1.425308 |
| C18 | C21 | 1.442897 |
| C19 | C22 | 1.387551 |
| C20 | H24 | 1.100935 |
| C20 | C21 | 1.428775 |
| C21 | C25 | 1.426668 |
| C22 | C26 | 1.421593 |
| C22 | H23 | 1.100582 |
| C25 | H27 | 1.101687 |
| C25 | C26 | 1.387426 |
| C26 | H28 | 1.100837 |
| P31 | C45 | 1.923840 |
| P31 | C32 | 1.923193 |
| P31 | C58 | 1.885269 |
| C32 | C37 | 1.540535 |
| C32 | C41 | 1.538738 |
| C32 | C33 | 1.543623 |
| C33 | H34 | 1.108316 |
| C33 | H36 | 1.105293 |
| C33 | H35 | 1.111116 |
| C37 | H39 | 1.106691 |
| C37 | H40 | 1.110733 |
| C37 | H38 | 1.106327 |
| C41 | H43 | 1.106096 |
| C41 | H44 | 1.106310 |
| C41 | H42 | 1.110939 |
| C45 | C54 | 1.539444 |
| C45 | C46 | 1.542440 |
| C45 | C50 | 1.541674 |
| C46 | H47 | 1.104012 |
| C46 | H49 | 1.108894 |
| C46 | H48 | 1.110729 |
| C50 | H52 | 1.110407 |
| C50 | H53 | 1.107824 |
| C50 | H51 | 1.105961 |
| C54 | H56 | 1.111170 |
| C54 | H55 | 1.104886 |
| C54 | H57 | 1.106042 |
| C58 | C71 | 1.541954 |
| C58 | H74 | 1.111991 |
| C58 | C59 | 1.542307 |
| C59 | C62 | 1.533943 |
| C59 | H61 | 1.111552 |
| C59 | H60 | 1.105561 |
| C62 | C64 | 1.532697 |
| C62 | H70 | 1.112122 |
| C62 | H63 | 1.110055 |
| C64 | H66 | 1.110142 |
| C64 | H65 | 1.113753 |
| C64 | C67 | 1.532843 |
| C67 | C71 | 1.539190 |
| C67 | H68 | 1.110482 |
| C67 | H69 | 1.113387 |
| C71 | H73 | 1.106019 |
| C71 | H72 | 1.109588 |
Solvation input
| CPCM Dielectric | -0.01482548Eh |
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 | -1805.57148496 | Eh |
| Nuclear Repulsion | 4300.73105096 | Eh |
| Electronic Energy | -6106.30253592 | Eh |
| One Electron Energy | -11089.11580833 | Eh |
| Two Electron Energy | 4982.81327241 | Eh |
| Potential Energy | -3525.95288319 | Eh |
| Kinetic Energy | 1720.38139823 | Eh |
| Virial Ratio | 2.04951814 | |
| MP2 Energy | -1808.41230441 | Eh |
| Dispersion correction | -0.067153767 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.74519 | 61.46801 | -0.27718 |
| y | 101.86286 | -99.58935 | 2.27350 |
| z | -19.59111 | 20.10305 | 0.51194 |
| μ [Debye] | 5.96523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.57148496 | Eh |
| CPCM Dielectric | -0.01482548 | Eh |
| Nuclear Repulsion | 4300.73105096 | Eh |
| MP2 Energy | -1808.41230441 | Eh |
| Dispersion correction | -0.067153767 | Eh |
Report data
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