GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-07-ts-c2-c3 2j-ptbu3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1657 |
| 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 | C17 | 1.955006 |
| Pd1 | O7 | 2.215772 |
| Pd1 | P31 | 2.288916 |
| O2 | H3 | 0.973910 |
| O2 | B4 | 1.489111 |
| B4 | O5 | 1.429971 |
| B4 | O6 | 1.481321 |
| B4 | O7 | 1.541859 |
| O5 | H29 | 0.971586 |
| O6 | H30 | 0.973611 |
| O7 | H8 | 0.975014 |
| O9 | H10 | 0.977149 |
| O9 | H11 | 1.008635 |
| H12 | C14 | 1.100000 |
| H13 | C15 | 1.102059 |
| C14 | C17 | 1.429946 |
| C14 | C15 | 1.387530 |
| C15 | C18 | 1.426476 |
| H16 | C19 | 1.101596 |
| C17 | C20 | 1.391728 |
| C18 | C21 | 1.443204 |
| C18 | C19 | 1.425123 |
| C19 | C22 | 1.387629 |
| C20 | C21 | 1.428455 |
| C20 | H24 | 1.101812 |
| C21 | C25 | 1.426660 |
| C22 | H23 | 1.100568 |
| C22 | C26 | 1.421442 |
| C25 | H27 | 1.101595 |
| C25 | C26 | 1.387305 |
| C26 | H28 | 1.100835 |
| P31 | C58 | 1.955367 |
| P31 | C45 | 1.947499 |
| P31 | C32 | 1.952460 |
| C32 | C37 | 1.542147 |
| C32 | C33 | 1.542960 |
| C32 | C41 | 1.542257 |
| C33 | H36 | 1.101802 |
| C33 | H34 | 1.100960 |
| C33 | H35 | 1.110805 |
| C37 | H39 | 1.105504 |
| C37 | H38 | 1.110524 |
| C37 | H40 | 1.104408 |
| C41 | H43 | 1.103216 |
| C41 | H42 | 1.106011 |
| C41 | H44 | 1.110844 |
| C45 | C54 | 1.539249 |
| C45 | C46 | 1.540581 |
| C45 | C50 | 1.543021 |
| C46 | H47 | 1.108661 |
| C46 | H49 | 1.110542 |
| C46 | H48 | 1.105148 |
| C50 | H53 | 1.108808 |
| C50 | H51 | 1.110728 |
| C50 | H52 | 1.102822 |
| C54 | H56 | 1.105599 |
| C54 | H57 | 1.111261 |
| C54 | H55 | 1.103710 |
| C58 | C67 | 1.539199 |
| C58 | C63 | 1.541865 |
| C58 | C59 | 1.544871 |
| C59 | H61 | 1.110681 |
| C59 | H62 | 1.108656 |
| C59 | H60 | 1.104270 |
| C63 | H65 | 1.106090 |
| C63 | H66 | 1.110880 |
| C63 | H64 | 1.106526 |
| C67 | H68 | 1.104841 |
| C67 | H69 | 1.106141 |
| C67 | H70 | 1.110984 |
Solvation input
| CPCM Dielectric | -0.01478078Eh |
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 | -1728.36268069 | Eh |
| Nuclear Repulsion | 3932.50540177 | Eh |
| Electronic Energy | -5660.86808246 | Eh |
| One Electron Energy | -10249.94705740 | Eh |
| Two Electron Energy | 4589.07897494 | Eh |
| Potential Energy | -3371.93654849 | Eh |
| Kinetic Energy | 1643.57386780 | Eh |
| Virial Ratio | 2.05158808 | |
| MP2 Energy | -1731.06163334 | Eh |
| Dispersion correction | -0.063666085 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.50482 | -10.52068 | -1.01586 |
| y | 84.09671 | -81.56868 | 2.52803 |
| z | 29.22322 | -29.00161 | 0.22161 |
| μ [Debye] | 6.94800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.36268069 | Eh |
| CPCM Dielectric | -0.01478078 | Eh |
| Nuclear Repulsion | 3932.50540177 | Eh |
| MP2 Energy | -1731.06163334 | Eh |
| Dispersion correction | -0.063666085 | Eh |
Report data
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