GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-orcasp 3h-ptbu3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4616 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.982609 |
| Pd1 | C10 | 2.182238 |
| Pd1 | O2 | 2.130417 |
| Pd1 | P31 | 2.387143 |
| O2 | H3 | 0.973615 |
| O2 | B4 | 1.534809 |
| B4 | O6 | 1.425021 |
| B4 | O5 | 1.430767 |
| B4 | O7 | 1.560330 |
| O5 | H30 | 0.972415 |
| O6 | H29 | 0.971521 |
| O7 | H9 | 0.977000 |
| O7 | H8 | 1.247887 |
| H8 | C10 | 1.408557 |
| C10 | C12 | 1.438415 |
| C10 | C11 | 1.400876 |
| C11 | C15 | 1.425517 |
| C11 | H22 | 1.102337 |
| C12 | C13 | 1.385254 |
| C12 | H20 | 1.101848 |
| C13 | H21 | 1.102061 |
| C13 | C14 | 1.428341 |
| C14 | C15 | 1.443533 |
| C14 | C19 | 1.424305 |
| C15 | C16 | 1.426360 |
| C16 | H25 | 1.101383 |
| C16 | C17 | 1.387062 |
| C17 | C18 | 1.421402 |
| C17 | H26 | 1.100601 |
| C18 | H23 | 1.100699 |
| C18 | C19 | 1.388246 |
| C19 | H24 | 1.101416 |
| O27 | H28 | 0.978129 |
| P31 | C32 | 1.942999 |
| P31 | C58 | 1.940267 |
| P31 | C45 | 1.947890 |
| C32 | C41 | 1.543736 |
| C32 | C37 | 1.539851 |
| C32 | C33 | 1.547117 |
| C33 | H36 | 1.111159 |
| C33 | H34 | 1.107721 |
| C33 | H35 | 1.102248 |
| C37 | H39 | 1.106793 |
| C37 | H40 | 1.104065 |
| C37 | H38 | 1.111145 |
| C41 | H44 | 1.110711 |
| C41 | H43 | 1.105645 |
| C41 | H42 | 1.107456 |
| C45 | C50 | 1.542058 |
| C45 | C46 | 1.545683 |
| C45 | C54 | 1.539231 |
| C46 | H47 | 1.108831 |
| C46 | H48 | 1.103773 |
| C46 | H49 | 1.111452 |
| C50 | H53 | 1.111271 |
| C50 | H51 | 1.105417 |
| C50 | H52 | 1.104897 |
| C54 | H56 | 1.105998 |
| C54 | H57 | 1.111108 |
| C54 | H55 | 1.105242 |
| C58 | C59 | 1.540692 |
| C58 | C63 | 1.542108 |
| C58 | C67 | 1.540232 |
| C59 | H60 | 1.104594 |
| C59 | H62 | 1.108067 |
| C59 | H61 | 1.110693 |
| C63 | H64 | 1.110648 |
| C63 | H66 | 1.102353 |
| C63 | H65 | 1.108757 |
| C67 | H69 | 1.111341 |
| C67 | H68 | 1.105297 |
| C67 | H70 | 1.104355 |
Solvation input
| CPCM Dielectric | -0.01466779Eh |
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 | -1728.30507089 | Eh |
| Nuclear Repulsion | 3851.06593701 | Eh |
| Electronic Energy | -5579.37100790 | Eh |
| One Electron Energy | -10087.01421027 | Eh |
| Two Electron Energy | 4507.64320237 | Eh |
| Potential Energy | -3371.65423181 | Eh |
| Kinetic Energy | 1643.34916092 | Eh |
| Virial Ratio | 2.05169681 | |
| MP2 Energy | -1731.000422 | Eh |
| Dispersion correction | -0.060831399 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.99771 | -31.09474 | 0.90298 |
| y | -29.83437 | 28.89262 | -0.94175 |
| z | 22.81217 | -22.19947 | 0.61270 |
| μ [Debye] | 3.66377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.30507089 | Eh |
| CPCM Dielectric | -0.01466779 | Eh |
| Nuclear Repulsion | 3851.06593701 | Eh |
| MP2 Energy | -1731.000422 | Eh |
| Dispersion correction | -0.060831399 | Eh |
Report data
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