GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-orcasp 9e-pcbu3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2978 |
| 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 | P31 | 2.226727 |
| Pd1 | O7 | 2.198494 |
| Pd1 | C17 | 1.967793 |
| O2 | B4 | 1.503115 |
| O2 | H3 | 0.973348 |
| B4 | O7 | 1.542619 |
| B4 | O5 | 1.437401 |
| B4 | O6 | 1.463142 |
| O5 | H29 | 0.971912 |
| O6 | H30 | 0.973852 |
| O7 | H8 | 0.974900 |
| O9 | H11 | 1.008505 |
| O9 | H10 | 0.976592 |
| H12 | C14 | 1.101023 |
| H13 | C15 | 1.101965 |
| C14 | C17 | 1.428880 |
| C14 | C15 | 1.388271 |
| C15 | C18 | 1.425757 |
| H16 | C19 | 1.101610 |
| C17 | C20 | 1.391790 |
| C18 | C19 | 1.425697 |
| C18 | C21 | 1.444126 |
| C19 | C22 | 1.387300 |
| C20 | C21 | 1.427814 |
| C20 | H24 | 1.101928 |
| C21 | C25 | 1.427167 |
| C22 | C26 | 1.421852 |
| C22 | H23 | 1.100575 |
| C25 | H27 | 1.101533 |
| C25 | C26 | 1.387050 |
| C26 | H28 | 1.100832 |
| P31 | C43 | 1.852030 |
| P31 | C54 | 1.856819 |
| P31 | C32 | 1.851079 |
| C32 | C33 | 1.555470 |
| C32 | H42 | 1.109254 |
| C32 | C39 | 1.553082 |
| C33 | H37 | 1.110053 |
| C33 | H38 | 1.108269 |
| C33 | C34 | 1.550740 |
| C34 | C39 | 1.550809 |
| C34 | H35 | 1.108169 |
| C34 | H36 | 1.108441 |
| C39 | H40 | 1.107948 |
| C39 | H41 | 1.106123 |
| C43 | H50 | 1.111355 |
| C43 | C44 | 1.555767 |
| C43 | C51 | 1.555498 |
| C44 | C47 | 1.550052 |
| C44 | H45 | 1.110852 |
| C44 | H46 | 1.108396 |
| C47 | H48 | 1.107896 |
| C47 | C51 | 1.550634 |
| C47 | H49 | 1.108917 |
| C51 | H53 | 1.108411 |
| C51 | H52 | 1.107764 |
| C54 | H64 | 1.110593 |
| C54 | C61 | 1.559631 |
| C54 | C55 | 1.558240 |
| C55 | H56 | 1.109270 |
| C55 | C57 | 1.549975 |
| C55 | H60 | 1.108293 |
| C57 | H59 | 1.107270 |
| C57 | C61 | 1.549647 |
| C57 | H58 | 1.108704 |
| C61 | H62 | 1.107991 |
| C61 | H63 | 1.108530 |
Solvation input
| CPCM Dielectric | -0.01459004Eh |
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 | -1724.77366788 | Eh |
| Nuclear Repulsion | 3760.00117012 | Eh |
| Electronic Energy | -5484.77483799 | Eh |
| One Electron Energy | -9901.52442352 | Eh |
| Two Electron Energy | 4416.74958553 | Eh |
| Potential Energy | -3364.83970378 | Eh |
| Kinetic Energy | 1640.06603591 | Eh |
| Virial Ratio | 2.05164892 | |
| MP2 Energy | -1727.41557232 | Eh |
| Dispersion correction | -0.057465870 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.53294 | 55.37777 | -0.15518 |
| y | 67.61246 | -64.70440 | 2.90806 |
| z | 6.84963 | -7.29830 | -0.44867 |
| μ [Debye] | 7.48955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.77366788 | Eh |
| CPCM Dielectric | -0.01459004 | Eh |
| Nuclear Repulsion | 3760.00117012 | Eh |
| MP2 Energy | -1727.41557232 | Eh |
| Dispersion correction | -0.057465870 | Eh |
Report data
This HTML file
