GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-22-c5 2j-ptbu3-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1630 |
| 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 | O2 | 2.101164 |
| Pd1 | C10 | 1.963458 |
| Pd1 | P31 | 2.329250 |
| O2 | B4 | 1.326694 |
| H3 | O27 | 0.976108 |
| B4 | O6 | 1.441037 |
| B4 | O5 | 1.388860 |
| O5 | H29 | 0.974047 |
| O6 | H30 | 0.974862 |
| O7 | H8 | 0.982103 |
| O7 | H9 | 0.977448 |
| C10 | C12 | 1.425856 |
| C10 | C11 | 1.389897 |
| C11 | H22 | 1.101624 |
| C11 | C15 | 1.426857 |
| C12 | C13 | 1.389217 |
| C12 | H20 | 1.100545 |
| C13 | C14 | 1.425111 |
| C13 | H21 | 1.101956 |
| C14 | C19 | 1.425901 |
| C14 | C15 | 1.443950 |
| C15 | C16 | 1.427241 |
| C16 | H25 | 1.101657 |
| C16 | C17 | 1.386876 |
| C17 | H26 | 1.100932 |
| C17 | C18 | 1.422100 |
| C18 | H23 | 1.100635 |
| C18 | C19 | 1.387088 |
| C19 | H24 | 1.101654 |
| O27 | H28 | 1.010124 |
| P31 | C32 | 1.957333 |
| P31 | C58 | 1.954778 |
| P31 | C45 | 1.942178 |
| C32 | C37 | 1.539785 |
| C32 | C33 | 1.545684 |
| C32 | C41 | 1.542413 |
| C33 | H36 | 1.109157 |
| C33 | H34 | 1.103815 |
| C33 | H35 | 1.110848 |
| C37 | H40 | 1.106446 |
| C37 | H39 | 1.104348 |
| C37 | H38 | 1.110958 |
| C41 | H42 | 1.110796 |
| C41 | H43 | 1.103077 |
| C41 | H44 | 1.105930 |
| C45 | C50 | 1.540915 |
| C45 | C54 | 1.539379 |
| C45 | C46 | 1.542611 |
| C46 | H49 | 1.102981 |
| C46 | H47 | 1.110907 |
| C46 | H48 | 1.109603 |
| C50 | H52 | 1.110720 |
| C50 | H51 | 1.108210 |
| C50 | H53 | 1.105118 |
| C54 | H55 | 1.111292 |
| C54 | H57 | 1.103772 |
| C54 | H56 | 1.105482 |
| C58 | C63 | 1.545898 |
| C58 | C67 | 1.543076 |
| C58 | C59 | 1.542138 |
| C59 | H60 | 1.110367 |
| C59 | H62 | 1.104421 |
| C59 | H61 | 1.105791 |
| C63 | H64 | 1.101090 |
| C63 | H66 | 1.099877 |
| C63 | H65 | 1.110865 |
| C67 | H69 | 1.102451 |
| C67 | H68 | 1.110781 |
| C67 | H70 | 1.106425 |
Solvation input
| CPCM Dielectric | -0.01647461Eh |
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 | -1728.35973110 | Eh |
| Nuclear Repulsion | 3895.03313590 | Eh |
| Electronic Energy | -5623.39286700 | Eh |
| One Electron Energy | -10175.09791254 | Eh |
| Two Electron Energy | 4551.70504554 | Eh |
| Potential Energy | -3371.89004685 | Eh |
| Kinetic Energy | 1643.53031575 | Eh |
| Virial Ratio | 2.05161415 | |
| MP2 Energy | -1731.05762623 | Eh |
| Dispersion correction | -0.062918766 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.50892 | 16.39419 | 0.88527 |
| y | 77.19059 | -74.46192 | 2.72867 |
| z | 53.25110 | -54.45330 | -1.20220 |
| μ [Debye] | 7.90602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.3597311 | Eh |
| CPCM Dielectric | -0.01647461 | Eh |
| Nuclear Repulsion | 3895.0331359 | Eh |
| MP2 Energy | -1731.05762623 | Eh |
| Dispersion correction | -0.062918766 | Eh |
Report data
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