GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-orcasp 3h_ptbu3_6ome03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5598 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.008833 |
| Pd1 | P27 | 2.295763 |
| Pd1 | O2 | 2.112575 |
| O2 | B5 | 1.579641 |
| O2 | H4 | 0.979165 |
| O3 | B5 | 1.438615 |
| O3 | H26 | 0.971418 |
| B5 | C9 | 1.656371 |
| B5 | O6 | 1.446501 |
| O6 | H25 | 0.973696 |
| O7 | H8 | 0.980976 |
| C9 | C10 | 1.409507 |
| C9 | C11 | 1.440579 |
| C10 | C14 | 1.431148 |
| C10 | H21 | 1.103252 |
| C11 | H19 | 1.101242 |
| C11 | C12 | 1.379033 |
| C12 | H20 | 1.101973 |
| C12 | C13 | 1.435248 |
| C13 | C14 | 1.442796 |
| C13 | C18 | 1.413859 |
| C14 | C15 | 1.419992 |
| C15 | C16 | 1.389837 |
| C15 | H23 | 1.101402 |
| C16 | H24 | 1.097958 |
| C16 | C17 | 1.425291 |
| C17 | O67 | 1.360788 |
| C17 | C18 | 1.399534 |
| C18 | H22 | 1.100023 |
| P27 | C41 | 1.935715 |
| P27 | C28 | 1.941404 |
| P27 | C54 | 1.933226 |
| C28 | C29 | 1.541735 |
| C28 | C33 | 1.540954 |
| C28 | C37 | 1.540802 |
| C29 | H31 | 1.104504 |
| C29 | H30 | 1.110063 |
| C29 | H32 | 1.108113 |
| C33 | H34 | 1.111110 |
| C33 | H36 | 1.101435 |
| C33 | H35 | 1.103578 |
| C37 | H40 | 1.106175 |
| C37 | H39 | 1.104145 |
| C37 | H38 | 1.111018 |
| C41 | C50 | 1.538401 |
| C41 | C42 | 1.547698 |
| C41 | C46 | 1.537756 |
| C42 | H43 | 1.107478 |
| C42 | H44 | 1.102805 |
| C42 | H45 | 1.109025 |
| C46 | H48 | 1.109382 |
| C46 | H49 | 1.105503 |
| C46 | H47 | 1.103018 |
| C50 | H51 | 1.105693 |
| C50 | H52 | 1.105511 |
| C50 | H53 | 1.111171 |
| C54 | C63 | 1.538455 |
| C54 | C59 | 1.544520 |
| C54 | C55 | 1.541793 |
| C55 | H58 | 1.110786 |
| C55 | H57 | 1.106021 |
| C55 | H56 | 1.109645 |
| C59 | H61 | 1.108098 |
| C59 | H62 | 1.103505 |
| C59 | H60 | 1.111040 |
| C63 | H66 | 1.111056 |
| C63 | H64 | 1.105528 |
| C63 | H65 | 1.106190 |
| O67 | C68 | 1.414993 |
| C68 | H71 | 1.105791 |
| C68 | H69 | 1.113301 |
| C68 | H70 | 1.113100 |
Solvation input
| CPCM Dielectric | -0.01585273Eh |
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 | -1766.27783884 | Eh |
| Nuclear Repulsion | 4090.87260990 | Eh |
| Electronic Energy | -5857.15044874 | Eh |
| One Electron Energy | -10616.29878372 | Eh |
| Two Electron Energy | 4759.14833498 | Eh |
| Potential Energy | -3447.53021555 | Eh |
| Kinetic Energy | 1681.25237671 | Eh |
| Virial Ratio | 2.05057269 | |
| MP2 Energy | -1769.03693498 | Eh |
| Dispersion correction | -0.065168065 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.63263 | 35.72635 | 0.09372 |
| y | 115.62272 | -111.96249 | 3.66024 |
| z | -48.32552 | 48.29008 | -0.03543 |
| μ [Debye] | 9.30707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.27783884 | Eh |
| CPCM Dielectric | -0.01585273 | Eh |
| Nuclear Repulsion | 4090.8726099 | Eh |
| MP2 Energy | -1769.03693498 | Eh |
| Dispersion correction | -0.065168065 | Eh |
Report data
This HTML file
