GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-01-rxt 2j-ptbu3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1669 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.979021 |
| Pd1 | P28 | 2.279638 |
| Pd1 | O8 | 2.130869 |
| Pd1 | O4 | 2.156329 |
| O2 | H3 | 0.980158 |
| O4 | B7 | 1.541864 |
| O4 | H6 | 0.977693 |
| O5 | H26 | 0.970752 |
| O5 | B7 | 1.430568 |
| B7 | C9 | 1.608567 |
| B7 | O8 | 1.557886 |
| O8 | H27 | 0.977681 |
| C9 | C11 | 1.431787 |
| C9 | C10 | 1.393273 |
| C10 | H21 | 1.102086 |
| C10 | C14 | 1.426422 |
| C11 | H19 | 1.102378 |
| C11 | C12 | 1.386010 |
| C12 | H20 | 1.102230 |
| C12 | C13 | 1.426470 |
| C13 | C14 | 1.443334 |
| C13 | C18 | 1.425755 |
| C14 | C15 | 1.426436 |
| C15 | H24 | 1.101613 |
| C15 | C16 | 1.387272 |
| C16 | H25 | 1.100822 |
| C16 | C17 | 1.421754 |
| C17 | C18 | 1.387513 |
| C17 | H22 | 1.100838 |
| C18 | H23 | 1.101775 |
| P28 | C29 | 1.939787 |
| P28 | C55 | 1.936549 |
| P28 | C42 | 1.944083 |
| C29 | C30 | 1.541851 |
| C29 | C34 | 1.540806 |
| C29 | C38 | 1.539951 |
| C30 | H33 | 1.102124 |
| C30 | H32 | 1.110623 |
| C30 | H31 | 1.107583 |
| C34 | H37 | 1.104716 |
| C34 | H35 | 1.110630 |
| C34 | H36 | 1.107951 |
| C38 | H40 | 1.105358 |
| C38 | H39 | 1.111094 |
| C38 | H41 | 1.104627 |
| C42 | C43 | 1.542197 |
| C42 | C47 | 1.546129 |
| C42 | C51 | 1.539183 |
| C43 | H45 | 1.106206 |
| C43 | H46 | 1.110244 |
| C43 | H44 | 1.106573 |
| C47 | H49 | 1.110695 |
| C47 | H48 | 1.107478 |
| C47 | H50 | 1.102746 |
| C51 | H53 | 1.105637 |
| C51 | H54 | 1.105741 |
| C51 | H52 | 1.110740 |
| C55 | C56 | 1.545945 |
| C55 | C60 | 1.542844 |
| C55 | C64 | 1.540067 |
| C56 | H59 | 1.111097 |
| C56 | H58 | 1.102197 |
| C56 | H57 | 1.106091 |
| C60 | H63 | 1.110664 |
| C60 | H61 | 1.107558 |
| C60 | H62 | 1.105548 |
| C64 | H66 | 1.104849 |
| C64 | H65 | 1.106261 |
| C64 | H67 | 1.110851 |
Solvation input
| CPCM Dielectric | -0.01421510Eh |
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 | -1652.07843253 | Eh |
| Nuclear Repulsion | 3639.87426802 | Eh |
| Electronic Energy | -5291.95270055 | Eh |
| One Electron Energy | -9559.96746869 | Eh |
| Two Electron Energy | 4268.01476815 | Eh |
| Potential Energy | -3219.42240180 | Eh |
| Kinetic Energy | 1567.34396927 | Eh |
| Virial Ratio | 2.05406246 | |
| MP2 Energy | -1654.64578254 | Eh |
| Dispersion correction | -0.059843043 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.76153 | 37.50765 | 1.74612 |
| y | -88.87750 | 87.29819 | -1.57932 |
| z | 65.08742 | -64.05140 | 1.03602 |
| μ [Debye] | 6.53817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.07843253 | Eh |
| CPCM Dielectric | -0.0142151 | Eh |
| Nuclear Repulsion | 3639.87426802 | Eh |
| MP2 Energy | -1654.64578254 | Eh |
| Dispersion correction | -0.059843043 | Eh |
Report data
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