GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-17-ts-t2-t3 9e-pcbu3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/439 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.999147 |
| Pd1 | C12 | 2.019012 |
| Pd1 | P31 | 2.400932 |
| O2 | H3 | 0.977764 |
| O4 | H6 | 0.984725 |
| O4 | H5 | 0.976853 |
| O7 | H8 | 0.973636 |
| O7 | B9 | 1.390914 |
| B9 | O11 | 1.365739 |
| B9 | O10 | 1.373301 |
| O10 | H29 | 0.973688 |
| O11 | H30 | 0.995896 |
| C12 | C14 | 1.433255 |
| C12 | C13 | 1.397001 |
| C13 | C17 | 1.429813 |
| C13 | H24 | 1.101767 |
| C14 | C15 | 1.387940 |
| C14 | H22 | 1.102011 |
| C15 | H23 | 1.102375 |
| C15 | C16 | 1.425708 |
| C16 | C21 | 1.425586 |
| C16 | C17 | 1.442421 |
| C17 | C18 | 1.426311 |
| C18 | H27 | 1.101624 |
| C18 | C19 | 1.387258 |
| C19 | C20 | 1.421678 |
| C19 | H28 | 1.100811 |
| C20 | H25 | 1.100639 |
| C20 | C21 | 1.387397 |
| C21 | H26 | 1.101564 |
| P31 | C32 | 1.852010 |
| P31 | C43 | 1.858547 |
| P31 | C54 | 1.856171 |
| C32 | C39 | 1.556558 |
| C32 | H42 | 1.112784 |
| C32 | C33 | 1.556264 |
| C33 | C34 | 1.549910 |
| C33 | H37 | 1.108371 |
| C33 | H38 | 1.108459 |
| C34 | H36 | 1.109439 |
| C34 | H35 | 1.108368 |
| C34 | C39 | 1.550381 |
| C39 | H41 | 1.108439 |
| C39 | H40 | 1.108943 |
| C43 | C51 | 1.558909 |
| C43 | H50 | 1.111370 |
| C43 | C44 | 1.561472 |
| C44 | H46 | 1.108302 |
| C44 | H45 | 1.107859 |
| C44 | C47 | 1.550630 |
| C47 | C51 | 1.550531 |
| C47 | H49 | 1.108031 |
| C47 | H48 | 1.111600 |
| C51 | H53 | 1.108480 |
| C51 | H52 | 1.109057 |
| C54 | H64 | 1.111065 |
| C54 | C61 | 1.558282 |
| C54 | C55 | 1.558154 |
| C55 | H60 | 1.107864 |
| C55 | C57 | 1.553436 |
| C55 | H56 | 1.107216 |
| C57 | H58 | 1.109172 |
| C57 | H59 | 1.107993 |
| C57 | C61 | 1.550337 |
| C61 | H62 | 1.106869 |
| C61 | H63 | 1.107637 |
Solvation input
| CPCM Dielectric | -0.01284882Eh |
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 | -1724.72118312 | Eh |
| Nuclear Repulsion | 3690.04855241 | Eh |
| Electronic Energy | -5414.76973553 | Eh |
| One Electron Energy | -9761.47730726 | Eh |
| Two Electron Energy | 4346.70757173 | Eh |
| Potential Energy | -3364.75740383 | Eh |
| Kinetic Energy | 1640.03622071 | Eh |
| Virial Ratio | 2.05163603 | |
| MP2 Energy | -1727.35627508 | Eh |
| Dispersion correction | -0.055909240 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.12545 | -8.70852 | 1.41693 |
| y | -16.02870 | 14.63904 | -1.38966 |
| z | -16.14261 | 15.57116 | -0.57146 |
| μ [Debye] | 5.24954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.72118312 | Eh |
| CPCM Dielectric | -0.01284882 | Eh |
| Nuclear Repulsion | 3690.04855241 | Eh |
| MP2 Energy | -1727.35627508 | Eh |
| Dispersion correction | -0.055909240 | Eh |
Report data
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