GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-orcasp 3h_ptbu3_6ome08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5588 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.964209 |
| Pd1 | O9 | 2.189744 |
| Pd1 | O7 | 2.201612 |
| Pd1 | P30 | 2.310322 |
| O2 | H3 | 0.972067 |
| O2 | B4 | 1.450521 |
| B4 | O7 | 1.548038 |
| B4 | O6 | 1.512976 |
| B4 | O5 | 1.434207 |
| O5 | H28 | 0.971200 |
| O6 | H29 | 0.974516 |
| O7 | H8 | 0.974953 |
| O9 | H10 | 0.977810 |
| O9 | H11 | 1.039411 |
| H12 | C14 | 1.100804 |
| H13 | C15 | 1.101792 |
| C14 | C17 | 1.429757 |
| C14 | C15 | 1.385877 |
| C15 | C18 | 1.429450 |
| H16 | C19 | 1.100121 |
| C17 | C20 | 1.391462 |
| C18 | C19 | 1.418473 |
| C18 | C21 | 1.444123 |
| C19 | C22 | 1.395417 |
| C20 | C21 | 1.430342 |
| C20 | H23 | 1.102593 |
| C21 | C24 | 1.422408 |
| C22 | C25 | 1.426202 |
| C22 | O70 | 1.365497 |
| C24 | C25 | 1.388945 |
| C24 | H26 | 1.101524 |
| C25 | H27 | 1.098264 |
| P30 | C57 | 1.954933 |
| P30 | C44 | 1.942169 |
| P30 | C31 | 1.954152 |
| C31 | C36 | 1.542163 |
| C31 | C32 | 1.545283 |
| C31 | C40 | 1.543104 |
| C32 | H33 | 1.100178 |
| C32 | H34 | 1.110812 |
| C32 | H35 | 1.101178 |
| C36 | H37 | 1.110537 |
| C36 | H39 | 1.104275 |
| C36 | H38 | 1.106004 |
| C40 | H41 | 1.106397 |
| C40 | H42 | 1.102362 |
| C40 | H43 | 1.110775 |
| C44 | C45 | 1.540395 |
| C44 | C53 | 1.539524 |
| C44 | C49 | 1.543126 |
| C45 | H48 | 1.110673 |
| C45 | H47 | 1.105296 |
| C45 | H46 | 1.108281 |
| C49 | H51 | 1.102667 |
| C49 | H52 | 1.109369 |
| C49 | H50 | 1.110850 |
| C53 | H54 | 1.103623 |
| C53 | H56 | 1.111197 |
| C53 | H55 | 1.105078 |
| C57 | C66 | 1.540168 |
| C57 | C58 | 1.544716 |
| C57 | C62 | 1.542932 |
| C58 | H59 | 1.104281 |
| C58 | H61 | 1.108585 |
| C58 | H60 | 1.111301 |
| C62 | H64 | 1.106168 |
| C62 | H63 | 1.105148 |
| C62 | H65 | 1.110678 |
| C66 | H67 | 1.104554 |
| C66 | H68 | 1.106549 |
| C66 | H69 | 1.110782 |
| O70 | C71 | 1.412543 |
| C71 | H72 | 1.106183 |
| C71 | H74 | 1.113933 |
| C71 | H73 | 1.113840 |
Solvation input
| CPCM Dielectric | -0.01615692Eh |
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 | -1842.59592955 | Eh |
| Nuclear Repulsion | 4246.48547944 | Eh |
| Electronic Energy | -6089.08140899 | Eh |
| One Electron Energy | -11033.29690315 | Eh |
| Two Electron Energy | 4944.21549415 | Eh |
| Potential Energy | -3599.95529625 | Eh |
| Kinetic Energy | 1757.35936670 | Eh |
| Virial Ratio | 2.04850264 | |
| MP2 Energy | -1845.47711335 | Eh |
| Dispersion correction | -0.065434850 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.13377 | -32.69424 | -0.56048 |
| y | 89.30111 | -87.08235 | 2.21876 |
| z | 40.55855 | -40.22609 | 0.33246 |
| μ [Debye] | 5.87785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.59592955 | Eh |
| CPCM Dielectric | -0.01615692 | Eh |
| Nuclear Repulsion | 4246.48547944 | Eh |
| MP2 Energy | -1845.47711335 | Eh |
| Dispersion correction | -0.065434850 | Eh |
Report data
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