GENERAL INFO
| Title: | /9g-pet3/9g-pet3-02-ts-rxt-c1 9g-pet3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/356 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.149118 |
| Pd1 | O7 | 2.022487 |
| Pd1 | P28 | 2.205725 |
| O2 | B5 | 1.574388 |
| O2 | H4 | 0.976465 |
| O3 | H27 | 0.971680 |
| O3 | B5 | 1.431266 |
| B5 | O6 | 1.479508 |
| B5 | C9 | 1.646367 |
| O6 | H26 | 0.975797 |
| O7 | H8 | 0.979545 |
| C9 | C11 | 1.436519 |
| C9 | C10 | 1.405055 |
| C10 | H21 | 1.102528 |
| C10 | C14 | 1.425721 |
| C11 | H19 | 1.100454 |
| C11 | C12 | 1.384925 |
| C12 | H20 | 1.102439 |
| C12 | C13 | 1.428238 |
| C13 | C14 | 1.443300 |
| C13 | C18 | 1.424813 |
| C14 | C15 | 1.426345 |
| C15 | C16 | 1.387383 |
| C15 | H24 | 1.101665 |
| C16 | C17 | 1.421647 |
| C16 | H25 | 1.100652 |
| C17 | C18 | 1.388505 |
| C17 | H22 | 1.100754 |
| C18 | H23 | 1.101683 |
| P28 | C39 | 1.846513 |
| P28 | C29 | 1.843602 |
| P28 | C34 | 1.842865 |
| C29 | H44 | 1.109669 |
| C29 | C30 | 1.529185 |
| C29 | H45 | 1.109868 |
| C30 | H33 | 1.108383 |
| C30 | H32 | 1.108784 |
| C30 | H31 | 1.109241 |
| C34 | H49 | 1.109816 |
| C34 | H48 | 1.111206 |
| C34 | C35 | 1.528652 |
| C35 | H38 | 1.108201 |
| C35 | H37 | 1.107115 |
| C35 | H36 | 1.108349 |
| C39 | H47 | 1.112106 |
| C39 | C40 | 1.531051 |
| C39 | H46 | 1.110214 |
| C40 | H43 | 1.108480 |
| C40 | H41 | 1.109843 |
| C40 | H42 | 1.109125 |
Solvation input
| CPCM Dielectric | -0.01409460Eh |
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 | -1417.03316785 | Eh |
| Nuclear Repulsion | 2536.84250455 | Eh |
| Electronic Energy | -3953.87567240 | Eh |
| One Electron Energy | -7043.17887598 | Eh |
| Two Electron Energy | 3089.30320358 | Eh |
| Potential Energy | -2750.54982260 | Eh |
| Kinetic Energy | 1333.51665475 | Eh |
| Virial Ratio | 2.06262877 | |
| MP2 Energy | -1419.10694768 | Eh |
| Dispersion correction | -0.043973381 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -84.15427 | 83.93307 | -0.22121 |
| y | 48.97066 | -46.37618 | 2.59448 |
| z | -41.46035 | 40.68108 | -0.77926 |
| μ [Debye] | 6.90859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.03316785 | Eh |
| CPCM Dielectric | -0.0140946 | Eh |
| Nuclear Repulsion | 2536.84250455 | Eh |
| MP2 Energy | -1419.10694768 | Eh |
| Dispersion correction | -0.043973381 | Eh |
Report data
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