GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3/9a-cbujohnphos-18-t3-boh3-orcasp 9a-cbujohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3196 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.034388 |
| Pd1 | C12 | 2.013359 |
| Pd1 | O4 | 2.175871 |
| Pd1 | P31 | 2.403823 |
| O2 | H3 | 0.978196 |
| O4 | H6 | 0.992531 |
| O4 | H5 | 0.983562 |
| O7 | B9 | 1.375604 |
| O7 | H8 | 1.003878 |
| B9 | O10 | 1.381339 |
| B9 | O11 | 1.385652 |
| O10 | H29 | 0.972932 |
| O11 | H30 | 0.994877 |
| C12 | C14 | 1.432477 |
| C12 | C13 | 1.394777 |
| C13 | C17 | 1.427894 |
| C13 | H24 | 1.102443 |
| C14 | C15 | 1.390749 |
| C14 | H22 | 1.104030 |
| C15 | H23 | 1.102279 |
| C15 | C16 | 1.424517 |
| C16 | C21 | 1.426229 |
| C16 | C17 | 1.443668 |
| C17 | C18 | 1.427050 |
| C18 | H27 | 1.101483 |
| C18 | C19 | 1.386834 |
| C19 | C20 | 1.422290 |
| C19 | H28 | 1.100790 |
| C20 | H25 | 1.100623 |
| C20 | C21 | 1.386910 |
| C21 | H26 | 1.101604 |
| P31 | C53 | 1.854545 |
| P31 | C64 | 1.861359 |
| P31 | C32 | 1.854316 |
| C32 | C51 | 1.413173 |
| C32 | C33 | 1.427958 |
| C33 | C45 | 1.415008 |
| C33 | C34 | 1.490044 |
| C34 | C35 | 1.419933 |
| C34 | C43 | 1.412607 |
| C35 | H36 | 1.101581 |
| C35 | C37 | 1.406568 |
| C37 | H38 | 1.100817 |
| C37 | C39 | 1.404402 |
| C39 | H40 | 1.100164 |
| C39 | C41 | 1.402482 |
| C41 | H42 | 1.099616 |
| C41 | C43 | 1.403808 |
| C43 | H44 | 1.096349 |
| C45 | C47 | 1.398894 |
| C45 | H46 | 1.100423 |
| C47 | C49 | 1.401561 |
| C47 | H48 | 1.100435 |
| C49 | C51 | 1.400787 |
| C49 | H50 | 1.100404 |
| C51 | H52 | 1.098918 |
| C53 | H63 | 1.108360 |
| C53 | C60 | 1.561971 |
| C53 | C54 | 1.557392 |
| C54 | H59 | 1.108305 |
| C54 | H55 | 1.109127 |
| C54 | C56 | 1.551448 |
| C56 | H58 | 1.107788 |
| C56 | C60 | 1.551162 |
| C56 | H57 | 1.110005 |
| C60 | H61 | 1.109067 |
| C60 | H62 | 1.108045 |
| C64 | H74 | 1.107558 |
| C64 | C65 | 1.556260 |
| C64 | C71 | 1.553413 |
| C65 | H70 | 1.107178 |
| C65 | H66 | 1.109503 |
| C65 | C67 | 1.549176 |
| C67 | H69 | 1.108108 |
| C67 | C71 | 1.549049 |
| C67 | H68 | 1.108088 |
| C71 | H72 | 1.109705 |
| C71 | H73 | 1.108094 |
Solvation input
| CPCM Dielectric | -0.01687704Eh |
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 | -2029.92213940 | Eh |
| Nuclear Repulsion | 5049.83998070 | Eh |
| Electronic Energy | -7079.76212010 | Eh |
| One Electron Energy | -12886.25488902 | Eh |
| Two Electron Energy | 5806.49276892 | Eh |
| Potential Energy | -3973.69826466 | Eh |
| Kinetic Energy | 1943.77612526 | Eh |
| Virial Ratio | 2.04431890 | |
| MP2 Energy | -2033.0947612 | Eh |
| Dispersion correction | -0.071295654 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.08232 | -32.87849 | 2.20383 |
| y | 4.45857 | -2.45479 | 2.00378 |
| z | -46.67283 | 48.36229 | 1.68946 |
| μ [Debye] | 8.70403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.9221394 | Eh |
| CPCM Dielectric | -0.01687704 | Eh |
| Nuclear Repulsion | 5049.8399807 | Eh |
| MP2 Energy | -2033.0947612 | Eh |
| Dispersion correction | -0.071295654 | Eh |
Report data
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