GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-orcasp 9e-pcbu3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2956 |
| 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 | 2.022352 |
| Pd1 | C12 | 2.015130 |
| Pd1 | O4 | 2.204344 |
| Pd1 | P31 | 2.402665 |
| O2 | H3 | 0.978601 |
| O4 | H6 | 1.003961 |
| O4 | H5 | 0.982917 |
| O7 | H8 | 0.976871 |
| O7 | B9 | 1.419754 |
| B9 | O10 | 1.386221 |
| B9 | O11 | 1.342659 |
| O10 | H29 | 0.973724 |
| O11 | H30 | 1.026817 |
| C12 | C14 | 1.431968 |
| C12 | C13 | 1.395778 |
| C13 | C17 | 1.430257 |
| C13 | H24 | 1.103615 |
| C14 | C15 | 1.388120 |
| C14 | H22 | 1.102095 |
| C15 | C16 | 1.426191 |
| C15 | H23 | 1.102278 |
| C16 | C17 | 1.442528 |
| C16 | C21 | 1.425565 |
| C17 | C18 | 1.426098 |
| C18 | C19 | 1.387427 |
| C18 | H27 | 1.101741 |
| C19 | H28 | 1.100831 |
| C19 | C20 | 1.421438 |
| C20 | C21 | 1.387466 |
| C20 | H25 | 1.100616 |
| C21 | H26 | 1.101573 |
| P31 | C32 | 1.851653 |
| P31 | C54 | 1.854552 |
| P31 | C43 | 1.856957 |
| C32 | H42 | 1.112367 |
| C32 | C39 | 1.555585 |
| C32 | C33 | 1.557043 |
| C33 | C34 | 1.550644 |
| C33 | H38 | 1.108062 |
| C33 | H37 | 1.105648 |
| C34 | C39 | 1.549933 |
| C34 | H36 | 1.109384 |
| C34 | H35 | 1.107811 |
| C39 | H40 | 1.108063 |
| C39 | H41 | 1.108416 |
| C43 | C44 | 1.560189 |
| C43 | H50 | 1.111316 |
| C43 | C51 | 1.559257 |
| C44 | C47 | 1.550369 |
| C44 | H45 | 1.108463 |
| C44 | H46 | 1.108366 |
| C47 | H49 | 1.107849 |
| C47 | C51 | 1.550361 |
| C47 | H48 | 1.107675 |
| C51 | H52 | 1.107355 |
| C51 | H53 | 1.108452 |
| C54 | H64 | 1.111597 |
| C54 | C61 | 1.556764 |
| C54 | C55 | 1.555330 |
| C55 | H60 | 1.108084 |
| C55 | C57 | 1.551667 |
| C55 | H56 | 1.106939 |
| C57 | H58 | 1.108381 |
| C57 | C61 | 1.551260 |
| C57 | H59 | 1.108700 |
| C61 | H62 | 1.108043 |
| C61 | H63 | 1.107614 |
Solvation input
| CPCM Dielectric | -0.01208330Eh |
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 | -1724.74418192 | Eh |
| Nuclear Repulsion | 3667.41157923 | Eh |
| Electronic Energy | -5392.15576115 | Eh |
| One Electron Energy | -9716.65008562 | Eh |
| Two Electron Energy | 4324.49432446 | Eh |
| Potential Energy | -3364.71159334 | Eh |
| Kinetic Energy | 1639.96741142 | Eh |
| Virial Ratio | 2.05169418 | |
| MP2 Energy | -1727.37810209 | Eh |
| Dispersion correction | -0.054854128 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.77007 | -8.36633 | 1.40374 |
| y | -9.11319 | 7.76112 | -1.35207 |
| z | -20.08437 | 20.35927 | 0.27491 |
| μ [Debye] | 5.00298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.74418192 | Eh |
| CPCM Dielectric | -0.0120833 | Eh |
| Nuclear Repulsion | 3667.41157923 | Eh |
| MP2 Energy | -1727.37810209 | Eh |
| Dispersion correction | -0.054854128 | Eh |
Report data
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